GENERAL INFO
Title:
000068677
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/43346
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 18 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:
-1145.70130533
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4134
2.5902
-1.3241
3.2342
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-129.9939
-142.6700
-156.9687
0.2110
0.1530
12.4316
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1145.70127689
Eh
Zero-point correction
0.348669
Eh
Thermal correction to Energy
0.371069
Eh
Thermal correction to Enthalpy
0.372013
Eh
Thermal correction to Gibbs Free Energy
0.294155
Eh
Sum of electronic and zero-point Energies
-1145.352608
Eh
Sum of electronic and thermal Energies
-1145.330208
Eh
Sum of electronic and thermal Enthalpies
-1145.329264
Eh
Sum of electronic and thermal Free Energies
-1145.407122
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.5553
29.5640
35.5765
41.5685
46.3347
53.8346
60.3051
74.9210
78.1509
118.8819
120.2960
150.3958
206.2042
233.3523
237.4558
254.0742
255.4164
268.8763
312.6681
358.4988
386.2038
404.1975
408.3814
409.7550
446.0280
457.2706
489.2417
503.9082
516.6130
528.2644
577.8786
612.0331
613.9964
614.9057
625.6037
643.3631
646.9040
665.8005
671.7137
699.6973
700.8457
708.3984
716.3644
724.6831
767.7037
776.6949
782.6646
809.2041
847.9271
853.3568
858.2300
863.0175
916.6442
925.0843
927.6273
936.4205
962.3691
976.3134
979.6044
984.5766
987.9512
989.2451
989.5982
995.4682
995.7122
999.2092
1007.7484
1024.6672
1028.9021
1037.5638
1049.5438
1073.2995
1078.7280
1082.5726
1106.7779
1125.4763
1172.1806
1172.6697
1172.8981
1184.4605
1187.6231
1190.6283
1192.3730
1247.1543
1264.0776
1278.2419
1313.9484
1317.3023
1324.3292
1344.7839
1357.7020
1368.9749
1377.9696
1385.0156
1415.7657
1425.4957
1428.5994
1436.6704
1444.2547
1449.9749
1483.1435
1490.7117
1511.7016
1555.5914
1581.1298
1586.1581
1596.5500
1610.6045
1615.3900
1616.6433
1666.6201
3000.9699
3057.2140
3123.3956
3123.7635
3130.7323
3132.6494
3134.6193
3142.6700
3143.4825
3150.1252
3151.2711
3159.4974
3160.7990
3165.2424
3169.3949
3169.9999
3179.6705
3513.3991
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4537
2.2164
1.8546
3.2349
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-130.1323
-138.5018
-161.4552
0.1139
0.1323
-8.4891
Report data
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