GENERAL INFO
Title:
000055509
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37039
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 11 N 1 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:
-932.604758052
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3832
-3.4142
0.0008
3.6837
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.7551
-111.6216
-115.7433
-22.9937
0.0012
0.0072
JOB
|
Energies
Energy
Value
Units
SCF Done:
-932.604755411
Eh
Zero-point correction
0.225669
Eh
Thermal correction to Energy
0.241762
Eh
Thermal correction to Enthalpy
0.242707
Eh
Thermal correction to Gibbs Free Energy
0.181921
Eh
Sum of electronic and zero-point Energies
-932.379086
Eh
Sum of electronic and thermal Energies
-932.362993
Eh
Sum of electronic and thermal Enthalpies
-932.362049
Eh
Sum of electronic and thermal Free Energies
-932.422835
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-28.1703
46.9569
60.9599
71.4161
96.5070
104.0658
119.8698
170.2927
220.4143
227.1820
229.2636
230.2068
281.2808
299.3451
331.7887
358.1667
365.0521
375.8249
420.8471
425.1642
476.9154
503.1380
542.8101
545.4511
565.4202
604.3707
620.2885
642.7924
663.2090
687.7522
688.6130
716.3541
723.0017
749.7168
770.6689
789.9856
815.5033
890.6222
935.8443
939.1796
950.0912
979.2709
988.7837
1010.3740
1023.5218
1036.5159
1043.9914
1054.9466
1059.2943
1092.5495
1124.4586
1158.7735
1176.2344
1186.5197
1227.8419
1258.3271
1277.9835
1324.1492
1345.9071
1364.1761
1375.2817
1391.0619
1399.0030
1427.4699
1436.8522
1439.6691
1447.5861
1448.8563
1469.0618
1493.1142
1536.1779
1551.5492
1568.2556
1586.5153
1601.7149
1624.2567
2979.7479
2994.1636
3055.6707
3078.0112
3117.8610
3133.9848
3140.3791
3160.4552
3194.1740
3196.7507
3219.8726
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4481
3.3873
-0.0008
3.6838
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.8191
-110.5054
-115.7432
22.7129
-0.0014
0.0072
Report data
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