GENERAL INFO
Title:
/Diels_Alder ts-dma9-bq-gp
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/29323
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Sanchez Pladevall, Bruna
Formula:
C22H18O2
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-999.889152451
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7372
0.0000
3.1541
3.6009
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.6143
-146.6223
-149.9500
0.0000
-10.5016
0.0000
JOB
|
Energies
Energy
Value
Units
SCF Done:
-999.889152451
Eh
Zero-point correction
0.336318
Eh
Thermal correction to Energy
0.355002
Eh
Thermal correction to Enthalpy
0.355946
Eh
Thermal correction to Gibbs Free Energy
0.291389
Eh
Sum of electronic and zero-point Energies
-999.552834
Eh
Sum of electronic and thermal Energies
-999.534151
Eh
Sum of electronic and thermal Enthalpies
-999.533206
Eh
Sum of electronic and thermal Free Energies
-999.597764
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-410.9674
38.8530
77.3459
82.6276
120.5738
121.7927
138.5581
150.0487
170.0074
191.2931
226.9295
244.2498
273.2525
278.2437
282.8645
291.2681
336.3846
360.7458
369.5689
381.0247
391.6618
433.4977
438.1613
440.6166
455.9945
482.1843
485.0664
493.4629
535.4512
561.3740
587.1567
598.1421
603.4196
604.4015
627.9286
633.0983
692.4286
763.3008
766.4725
767.4828
771.1834
773.5112
783.7709
799.2045
807.6942
840.0499
858.3537
875.1112
883.6530
896.9588
927.0699
935.4488
963.8999
975.2070
997.6772
1001.1282
1015.3156
1018.6381
1040.8204
1049.1842
1051.6211
1061.9313
1062.5332
1079.5773
1084.8514
1096.8585
1110.0954
1133.3374
1155.7480
1192.8766
1197.5951
1204.6461
1236.7133
1265.0753
1281.7681
1307.9264
1308.2983
1316.5153
1340.9794
1347.5388
1373.7138
1378.5050
1379.2722
1393.0250
1399.0032
1422.5177
1424.0890
1476.4959
1481.9188
1482.6835
1497.2804
1503.9981
1509.4238
1520.9372
1530.6978
1585.2149
1603.0077
1639.3972
1645.6054
1654.0090
1700.4514
1702.6653
3024.2879
3024.8708
3108.4864
3108.7066
3143.9459
3144.0806
3166.4944
3167.0426
3167.8622
3172.1165
3180.8340
3181.9169
3183.0658
3192.2911
3200.0858
3201.5514
3203.2885
3204.5650
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7372
0.0000
3.1541
3.6009
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.6143
-146.6223
-149.9500
0.0000
-10.5016
0.0000
Report data
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