GENERAL INFO
Title:
3_TS2
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9240
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Fernández, Víctor
Formula:
C 16 H 14 N 3 O 2 Pt 1
Calculation type:
Geometry optimization Minimum
Method(s):
RM06
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Frozen section
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:
-1051.04251889
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.9465
-0.7133
-13.4765
14.3733
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.2863
-119.1189
-86.0119
-31.1023
-16.0996
12.6053
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1051.04251889
Eh
Zero-point correction
0.271923
Eh
Thermal correction to Energy
0.290444
Eh
Thermal correction to Enthalpy
0.291388
Eh
Thermal correction to Gibbs Free Energy
0.224723
Eh
Sum of electronic and zero-point Energies
-1050.770596
Eh
Sum of electronic and thermal Energies
-1050.752075
Eh
Sum of electronic and thermal Enthalpies
-1050.751130
Eh
Sum of electronic and thermal Free Energies
-1050.817796
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-454.9173
36.8502
48.8860
70.8968
90.8746
100.8577
109.6223
134.8769
147.2721
156.9658
199.7288
210.8888
239.2513
247.5955
267.9378
295.3641
317.1541
318.9001
343.7260
359.1391
393.3278
413.2667
438.0770
453.3164
459.1255
490.5453
507.3171
553.6510
578.0812
615.9654
650.2581
653.3628
656.2850
668.9757
735.1549
751.2496
755.4279
757.1910
777.4929
796.7271
808.3290
836.5664
851.1294
870.9032
900.3205
913.4423
929.8652
982.4150
987.2487
992.9164
1005.0030
1014.1429
1017.7028
1021.5652
1039.7077
1052.0437
1055.2929
1074.6476
1097.9597
1112.1235
1122.9626
1136.4267
1153.1259
1161.4661
1177.2348
1185.4368
1205.2965
1299.0750
1306.0066
1318.7964
1323.6459
1329.8176
1343.1062
1375.6680
1400.8168
1409.7450
1428.4060
1461.1173
1480.6558
1488.3488
1519.6617
1543.8203
1627.6125
1631.7239
1637.7090
1646.9272
1663.8673
1665.9624
3084.5035
3172.2270
3188.5490
3202.5318
3210.3374
3211.8796
3214.5341
3215.1599
3221.7545
3228.4865
3232.0621
3236.9915
3245.3238
3286.5597
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.3898
0.0036
-13.5824
14.6127
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-91.2109
-120.9070
-84.6500
-30.9275
-14.7902
15.6239
Report data
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