GENERAL INFO
Title:
/Gas_Opt/M06_2X/Reactants/Cat Cat
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/17967
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 21 H 12 Al 1 Cl 6 N 1 O 3
Calculation type:
Geometry optimization Minimum
Method(s):
RM062X
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1179.32377137
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2795
3.9193
-3.9304
5.6961
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-246.9301
-146.8387
-241.9661
-10.0265
-5.5141
-48.9218
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1179.32377137
Eh
Zero-point correction
0.291944
Eh
Thermal correction to Energy
0.319536
Eh
Thermal correction to Enthalpy
0.320480
Eh
Thermal correction to Gibbs Free Energy
0.232018
Eh
Sum of electronic and zero-point Energies
-1179.031827
Eh
Sum of electronic and thermal Energies
-1179.004236
Eh
Sum of electronic and thermal Enthalpies
-1179.003291
Eh
Sum of electronic and thermal Free Energies
-1179.091753
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.5442
22.8392
25.9272
39.5761
42.7759
57.5567
65.7970
112.3047
113.8353
144.4481
148.2610
154.2182
178.0900
179.1707
180.7153
199.0855
199.5039
199.8797
222.5362
222.7825
242.5804
266.2474
275.5401
278.2726
312.6987
318.5487
319.4370
357.8784
364.1900
366.0602
377.9649
378.6544
409.3680
409.6648
411.8941
417.2031
435.7994
436.8353
461.1657
511.3762
533.0097
533.9227
536.9725
556.8443
557.0815
581.0750
583.1954
584.3739
632.6667
645.9899
675.2343
675.8755
690.5104
690.9414
761.8632
778.7693
779.5604
789.4463
816.6680
817.6256
861.9331
868.7249
872.7601
876.7191
891.7156
895.8257
897.9144
911.0042
911.6395
912.2988
947.1284
947.7772
955.8822
987.7930
988.5654
1044.7981
1106.3579
1108.5478
1135.3009
1136.5386
1140.8556
1210.9157
1212.8820
1216.9545
1240.3299
1241.3114
1250.3918
1277.5732
1278.0213
1303.7968
1310.7995
1311.8179
1327.4520
1347.8859
1349.0442
1362.9802
1398.0658
1399.8074
1408.2705
1470.0695
1471.5047
1474.5607
1493.8412
1495.1958
1498.9388
1516.2120
1519.3321
1538.7531
1636.3337
1637.4128
1639.3126
1678.7365
1679.6986
1683.3678
3047.7435
3049.6298
3053.5534
3102.7839
3105.3242
3110.9413
3201.6588
3207.7631
3207.9853
3222.4939
3223.1280
3229.2696
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2104
3.7405
-3.7561
5.4373
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-245.5032
-150.0510
-240.9293
-9.3780
-5.3036
-46.7577
Report data
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