GENERAL INFO
Title:
000229459
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192655
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C22H16N2O3
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:
-1181.64193072
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.3875
-4.4353
-0.8720
7.8251
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.4695
-148.7531
-158.1044
1.0040
12.4484
-4.7760
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1181.64195635
Eh
Zero-point correction
0.324742
Eh
Thermal correction to Energy
0.347385
Eh
Thermal correction to Enthalpy
0.348329
Eh
Thermal correction to Gibbs Free Energy
0.269979
Eh
Sum of electronic and zero-point Energies
-1181.317214
Eh
Sum of electronic and thermal Energies
-1181.294571
Eh
Sum of electronic and thermal Enthalpies
-1181.293627
Eh
Sum of electronic and thermal Free Energies
-1181.371978
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.0320
29.1653
34.7135
41.1971
54.2306
61.6064
76.9014
80.5808
107.4703
116.2738
129.8642
145.9923
163.2546
198.2278
205.4181
236.6455
270.8532
288.1546
342.0629
350.1968
370.3970
392.0817
405.6382
417.7671
435.6627
453.1682
473.7427
487.2658
520.7634
522.5361
530.9268
541.2893
579.3494
583.2327
588.5366
609.8260
631.3422
639.1791
646.1479
655.5056
680.9846
684.3087
693.2606
728.5275
747.5975
757.7690
760.3671
796.1210
813.1288
824.2385
841.2629
844.4320
853.4346
862.2764
899.5715
930.1832
951.9426
964.1597
966.9847
974.8757
980.4253
987.6461
991.8060
993.5120
995.6978
1005.7786
1017.3984
1035.7115
1039.7247
1075.2048
1112.9420
1116.0138
1143.1119
1150.7189
1170.3081
1187.1152
1189.3590
1211.7799
1226.7221
1246.1620
1277.9316
1281.9443
1296.2689
1309.0229
1320.3180
1353.6010
1367.1771
1386.7352
1390.8884
1427.2393
1443.1922
1448.8170
1449.0060
1464.2191
1469.9046
1483.6319
1492.2423
1510.7901
1551.1537
1592.4197
1600.3148
1606.3460
1612.1444
1626.1537
1628.8573
1636.7141
1663.0299
2996.0847
3097.8251
3099.5738
3113.8516
3129.6547
3142.7918
3143.7298
3148.5980
3156.4931
3158.7808
3163.4790
3174.3409
3179.7931
3194.3211
3533.8872
3534.3453
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.7532
3.7826
-1.1502
7.8254
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.6852
-147.4276
-158.6645
2.4349
-13.0019
2.9528
Report data
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