GENERAL INFO
Title:
_2_Optimization_and_Frequencies
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/1886
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Serapian, Stefano
Formula:
C 32 H 26 N 2 O 3
Calculation type:
Geometry optimization Minimum
Method(s):
RPBE1PBE - Grimme-D3(BJ)
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1568.60879801
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5765
3.6986
5.4053
6.7367
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-179.8055
-213.7366
-226.6253
-24.8625
-30.3691
-15.4266
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1568.60879801
Eh
Zero-point correction
0.506511
Eh
Thermal correction to Energy
0.537247
Eh
Thermal correction to Enthalpy
0.538191
Eh
Thermal correction to Gibbs Free Energy
0.443909
Eh
Sum of electronic and zero-point Energies
-1568.102287
Eh
Sum of electronic and thermal Energies
-1568.071551
Eh
Sum of electronic and thermal Enthalpies
-1568.070607
Eh
Sum of electronic and thermal Free Energies
-1568.164889
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.8469
24.0853
30.5068
43.2150
54.3940
56.9523
65.1718
67.5242
80.3627
95.1041
101.3503
109.6133
118.6961
125.8935
159.5546
174.2752
180.0819
206.4478
231.3453
234.4391
245.3229
256.8392
271.3183
280.5169
288.5387
302.6456
307.4809
316.3562
329.6722
340.8377
346.4820
365.9111
382.3955
403.5230
408.7859
411.4593
419.5616
426.6685
449.0537
454.7573
479.1595
506.5231
514.2175
517.5852
524.0242
533.2851
543.1121
546.6229
556.9924
571.4432
582.8403
590.5884
600.2063
637.3462
646.2305
650.5376
676.2913
678.7391
702.2924
722.7786
728.5468
730.7785
761.7566
762.0400
779.0882
783.4298
803.6772
806.6336
822.1984
827.8056
833.6769
840.4229
846.1583
851.3166
858.3621
866.8275
882.5231
932.9956
936.2799
945.2972
951.9797
965.3716
965.5968
971.7745
976.6237
983.2751
983.5169
989.0325
992.9073
1003.4139
1006.6076
1007.8133
1013.2343
1029.7377
1038.7553
1045.9140
1052.9297
1056.8218
1068.1869
1121.0921
1137.1721
1150.3846
1153.1139
1167.3932
1177.4025
1182.2478
1200.5696
1202.6014
1212.4080
1235.1904
1248.9822
1252.7709
1253.0591
1268.3017
1272.5721
1282.3629
1302.6997
1311.2332
1322.8395
1324.4203
1351.7645
1363.9465
1390.6659
1405.1747
1408.5563
1412.2093
1414.2347
1417.3086
1420.4209
1422.2310
1427.1484
1442.2624
1448.7317
1451.2970
1473.2877
1487.3501
1488.0078
1491.0427
1494.1168
1501.6118
1507.1063
1509.1095
1511.8209
1525.0131
1539.1525
1558.9301
1584.8199
1624.5059
1630.7651
1649.8808
1656.6696
1661.7963
1686.6577
1686.8572
1699.8778
1733.1124
2335.1263
3070.9951
3073.0779
3082.4160
3096.1913
3149.9518
3151.1458
3163.3305
3164.3005
3172.9017
3176.6852
3194.6190
3212.4677
3212.5682
3215.6584
3220.9709
3223.9363
3227.2867
3237.1545
3239.2950
3240.7864
3241.7645
3250.2012
3258.1399
3258.5441
3267.1857
3278.5133
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1278
3.1263
4.6026
5.6772
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-187.9909
-214.2086
-221.2587
-19.3821
-23.8790
-13.9879
Report data
This HTML file