GENERAL INFO
Title:
000055732
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36933
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 13 N 7
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:
-961.419014192
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6541
4.4233
0.0156
4.4714
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.9222
-101.5917
-136.5845
28.3593
-0.0778
0.0099
JOB
|
Energies
Energy
Value
Units
SCF Done:
-961.419014816
Eh
Zero-point correction
0.265995
Eh
Thermal correction to Energy
0.282218
Eh
Thermal correction to Enthalpy
0.283162
Eh
Thermal correction to Gibbs Free Energy
0.221901
Eh
Sum of electronic and zero-point Energies
-961.153020
Eh
Sum of electronic and thermal Energies
-961.136797
Eh
Sum of electronic and thermal Enthalpies
-961.135853
Eh
Sum of electronic and thermal Free Energies
-961.197113
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-61.6734
-22.5766
17.8822
48.1200
79.0641
132.9485
145.1756
174.0985
206.0408
237.7278
246.3975
254.4512
295.2198
337.2320
356.7768
365.2606
387.8132
410.6577
430.0941
436.8410
442.2260
459.6195
501.2546
512.4427
536.4192
545.0978
565.4511
571.1570
578.8693
603.3287
611.1316
669.8462
672.2540
694.9027
714.9642
740.8720
747.7489
750.3085
764.2862
776.8859
802.5191
813.8372
841.1915
849.0852
853.1433
882.9957
929.9535
930.0733
935.3187
940.6733
971.5400
973.8708
998.0898
1009.6400
1039.0101
1075.9531
1093.1645
1107.8615
1140.7040
1159.8678
1185.5970
1200.9299
1211.2996
1216.7088
1256.1620
1268.6909
1276.5660
1289.6028
1326.6206
1349.4724
1369.1432
1394.6510
1413.0199
1449.2338
1459.1889
1473.0006
1497.1457
1539.6885
1549.1074
1568.2848
1588.9417
1602.3414
1609.5828
1638.3534
1639.2189
1648.8464
3128.3183
3128.7857
3140.1476
3157.4887
3158.4426
3171.6175
3172.6900
3324.3737
3547.7443
3573.2554
3585.5941
3588.3365
3690.5811
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6213
-4.4281
0.0156
4.4715
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.6155
-102.3335
-136.5845
28.7330
0.0763
-0.0099
Report data
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