GENERAL INFO
Title:
000058926
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38041
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 11 N 3
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:
-589.225581624
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.0913
-4.8145
-0.6802
6.3546
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.1417
-68.4066
-84.2254
-14.5293
1.9368
0.8399
JOB
|
Energies
Energy
Value
Units
SCF Done:
-589.225597050
Eh
Zero-point correction
0.198515
Eh
Thermal correction to Energy
0.211128
Eh
Thermal correction to Enthalpy
0.212073
Eh
Thermal correction to Gibbs Free Energy
0.159101
Eh
Sum of electronic and zero-point Energies
-589.027082
Eh
Sum of electronic and thermal Energies
-589.014469
Eh
Sum of electronic and thermal Enthalpies
-589.013524
Eh
Sum of electronic and thermal Free Energies
-589.066496
Eh
IR spectrum
Selected frequency:
.... select ....
Base
48.1482
77.2928
90.6696
105.1523
130.7493
197.3202
213.9274
238.2028
254.5157
337.2144
377.3700
398.6469
420.2848
463.6665
495.6331
528.9675
537.8827
589.8990
597.4166
608.7290
656.8864
693.3126
750.0907
771.1353
789.8399
802.5807
815.5258
820.2298
908.0652
914.0012
940.9516
950.8142
1014.8006
1057.6470
1093.4615
1098.2445
1119.1521
1145.4658
1186.0215
1222.0462
1242.8860
1260.5113
1289.0430
1296.1176
1312.3633
1322.6271
1379.8289
1392.1975
1421.0823
1462.5180
1468.0135
1469.5099
1491.5702
1562.9799
1584.8827
1627.7814
1641.0682
2170.5621
2884.7946
2966.7241
3027.7851
3056.1722
3141.4288
3154.4381
3168.4195
3223.7697
3460.1657
3587.4830
3609.4213
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5095
5.2175
0.9192
6.3548
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.8557
-71.9054
-84.1636
18.3511
-0.7768
1.0818
Report data
This HTML file