GENERAL INFO
Title:
000117019
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89779
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 10 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:
-798.412781433
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.7753
-3.0343
-0.0010
6.5239
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.6499
-99.2203
-98.6361
11.7443
0.0064
-0.0109
JOB
|
Energies
Energy
Value
Units
SCF Done:
-798.412782308
Eh
Zero-point correction
0.206592
Eh
Thermal correction to Energy
0.220827
Eh
Thermal correction to Enthalpy
0.221772
Eh
Thermal correction to Gibbs Free Energy
0.163640
Eh
Sum of electronic and zero-point Energies
-798.206190
Eh
Sum of electronic and thermal Energies
-798.191955
Eh
Sum of electronic and thermal Enthalpies
-798.191011
Eh
Sum of electronic and thermal Free Energies
-798.249142
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-34.4040
27.5693
47.6160
55.1922
71.8784
116.5807
136.8478
177.6488
205.8922
266.9172
275.2019
335.3523
384.9654
408.3169
408.6615
441.7347
472.9627
482.1128
546.1668
561.4936
577.9853
610.3468
635.7677
648.2973
678.8199
693.5472
698.6243
721.9920
736.0837
780.2089
791.2548
833.9589
836.4483
861.2692
869.2504
916.9695
948.5759
963.6013
969.0245
989.3702
994.3725
995.5891
1008.4661
1019.2772
1074.6590
1127.7645
1135.7221
1162.6143
1172.4770
1183.8486
1192.3920
1210.6689
1271.7356
1304.1141
1314.7523
1362.8999
1384.3606
1425.6707
1441.1305
1470.1652
1488.1757
1516.9921
1580.1167
1602.3742
1606.5769
1624.4281
1688.7022
2174.1861
3127.6259
3134.8557
3144.8229
3157.9422
3159.5716
3166.9031
3167.2855
3176.4235
3191.9993
3537.2931
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.7385
3.1031
-0.0047
6.5238
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.1257
-99.4712
-98.6364
12.3141
-0.0215
0.0124
Report data
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