GENERAL INFO
Title:
000106025
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86545
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 16 N 2 O 4
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:
-1256.82298586
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5579
4.5585
-2.3134
6.2282
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.6838
-163.0291
-165.7433
3.1579
-17.8051
-0.4641
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1256.82297238
Eh
Zero-point correction
0.329039
Eh
Thermal correction to Energy
0.351746
Eh
Thermal correction to Enthalpy
0.352690
Eh
Thermal correction to Gibbs Free Energy
0.275110
Eh
Sum of electronic and zero-point Energies
-1256.493933
Eh
Sum of electronic and thermal Energies
-1256.471226
Eh
Sum of electronic and thermal Enthalpies
-1256.470282
Eh
Sum of electronic and thermal Free Energies
-1256.547862
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.4683
26.1708
33.4604
47.8450
64.0611
68.9808
92.2018
97.3927
122.9373
145.1131
156.9810
175.4366
195.1827
200.2467
223.4412
248.5582
286.4444
330.1221
341.4876
356.2013
359.9830
382.3468
401.3395
406.9480
413.4066
424.9125
428.2245
432.6148
457.2290
490.8292
500.7799
511.5647
521.8847
557.1076
567.3170
594.9616
610.0630
633.4540
638.7485
638.9897
654.4876
662.5625
702.9421
717.3824
721.3964
727.9572
760.2002
795.1830
802.6952
823.3532
831.0819
834.0507
842.2107
859.4255
866.5330
890.7815
915.4080
929.2786
932.0574
945.6252
965.3908
973.7095
992.0505
996.4454
996.6158
1004.4956
1012.2499
1013.7929
1023.4210
1039.8023
1067.4759
1086.0199
1127.0139
1164.4684
1165.5832
1176.1431
1190.1323
1218.4422
1240.8737
1248.0525
1258.4055
1267.4922
1281.4745
1285.7440
1310.5647
1328.9173
1352.6375
1365.4756
1388.2783
1389.8871
1389.9182
1404.9068
1423.7550
1440.0669
1448.2411
1456.6813
1467.6187
1469.0282
1484.2378
1500.3860
1509.8689
1511.8400
1562.6683
1581.4165
1593.8293
1608.4500
1609.8762
1616.4736
1623.5321
1631.4876
2461.0278
2976.7418
2995.0355
3096.4289
3098.5911
3116.5340
3136.4692
3150.9732
3152.9951
3153.9264
3162.7628
3165.7081
3173.6711
3182.6203
3193.4175
3533.1358
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5427
-4.6476
-2.1540
6.2282
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.8138
-162.7932
-165.4935
3.3596
17.7010
0.4857
Report data
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