GENERAL INFO
Title:
000081534
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/49952
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 26 H 20 N 2 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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:
-1261.06111525
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0012
4.3673
0.1161
4.3689
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.7205
-163.4623
-183.3226
-0.0115
-0.0060
0.3650
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1261.06111533
Eh
Zero-point correction
0.386715
Eh
Thermal correction to Energy
0.412169
Eh
Thermal correction to Enthalpy
0.413113
Eh
Thermal correction to Gibbs Free Energy
0.327428
Eh
Sum of electronic and zero-point Energies
-1260.674400
Eh
Sum of electronic and thermal Energies
-1260.648946
Eh
Sum of electronic and thermal Enthalpies
-1260.648002
Eh
Sum of electronic and thermal Free Energies
-1260.733687
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.7707
23.7392
32.0460
41.4207
45.6846
54.0734
59.2946
61.6176
63.6314
78.7799
88.5952
118.2005
118.6927
155.5617
167.6694
170.3517
204.2554
251.0977
268.1509
309.5058
323.1073
328.1562
339.9402
350.9500
382.2853
386.1986
403.4650
403.6505
407.4119
408.4399
487.8967
498.9813
501.6072
506.0872
523.8795
526.0792
602.3124
609.6784
629.4514
636.0807
636.2827
655.7778
656.1089
685.1953
691.2809
722.9187
722.9492
724.3648
757.9965
790.0833
790.2119
831.8057
831.9233
836.3555
836.3790
851.5316
852.9752
854.5004
873.7281
876.0729
876.4422
915.2619
915.5371
962.1815
962.2705
981.1085
981.4093
985.5975
987.4143
987.4386
990.4430
993.9807
1004.8432
1005.2736
1005.2992
1025.6451
1027.3318
1033.2349
1046.2382
1046.3220
1097.2791
1113.9639
1125.8003
1129.1831
1132.6104
1190.9601
1197.7924
1198.1736
1227.7076
1227.7261
1233.9218
1234.0472
1267.0715
1268.3139
1285.4466
1285.8289
1311.0165
1317.3181
1317.6882
1365.3297
1368.1959
1374.4115
1397.4494
1397.4619
1418.3826
1418.4884
1430.5883
1447.1616
1469.7915
1469.9170
1474.2077
1474.2271
1485.1854
1485.9171
1514.6491
1551.5741
1563.3435
1564.2863
1578.9375
1579.4820
1581.0183
1620.3571
1626.9068
1627.9878
2975.0048
2975.0474
3056.3542
3056.3638
3087.0208
3087.0376
3122.8811
3122.8989
3127.0377
3127.0963
3147.9709
3147.9992
3152.9098
3153.9212
3163.5341
3163.5668
3171.3280
3175.7057
3242.9286
3242.9899
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0002
4.3671
0.1239
4.3689
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.7204
-164.4825
-183.3209
-0.0009
-0.0014
0.3925
Report data
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