GENERAL INFO
Title:
000113193
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87714
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 10 N 4 O 6
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:
-1360.60846939
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
0.0016
6.2116
6.2116
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.0127
-169.0133
-174.2577
-6.2671
0.0012
-0.0009
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1360.60847789
Eh
Zero-point correction
0.257052
Eh
Thermal correction to Energy
0.280092
Eh
Thermal correction to Enthalpy
0.281036
Eh
Thermal correction to Gibbs Free Energy
0.200226
Eh
Sum of electronic and zero-point Energies
-1360.351426
Eh
Sum of electronic and thermal Energies
-1360.328386
Eh
Sum of electronic and thermal Enthalpies
-1360.327442
Eh
Sum of electronic and thermal Free Energies
-1360.408252
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.9621
13.7033
21.5105
37.7003
41.4093
48.9472
56.7668
111.7511
120.3878
121.7527
138.6317
138.9349
180.9209
181.0174
219.8080
236.2152
237.1233
303.2114
306.9186
323.1212
331.5083
343.5141
347.2911
357.2178
409.6618
410.0256
450.7724
452.4546
466.8371
480.3161
515.6140
515.7870
522.4145
568.8967
588.2768
604.5499
651.0942
659.9888
660.1360
693.3753
695.1809
695.9638
699.2491
704.8546
705.6887
762.1617
786.6107
788.3211
791.9136
795.2401
820.1539
860.2890
860.3801
909.1491
909.1679
911.8526
973.7608
977.6893
977.6947
979.0899
1010.0773
1010.0802
1018.7535
1021.9263
1044.9550
1045.8655
1080.9090
1081.1726
1093.2877
1170.5182
1172.0263
1172.4609
1173.2457
1187.5882
1221.0072
1226.8697
1285.6360
1285.6414
1358.0134
1359.5674
1416.1024
1416.2590
1451.4781
1452.6305
1455.7048
1455.7209
1457.6599
1458.4320
1610.0408
1610.2726
1618.2030
1618.2137
1642.7885
1656.8365
1658.8021
1658.8724
1699.4650
1703.0051
3143.1227
3143.1283
3156.1884
3156.1931
3167.6785
3167.6805
3177.2868
3177.3260
3497.4964
3499.5281
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
0.0016
-6.2116
6.2116
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.1959
-168.8298
-173.9618
7.6730
0.0007
0.0009
Report data
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