GENERAL INFO
Title:
000058656
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38201
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 15 N 3 O 1
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:
-666.767556261
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3865
-1.5624
0.2147
2.8605
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.1742
-71.9475
-94.2693
0.5449
-1.6707
11.0309
JOB
|
Energies
Energy
Value
Units
SCF Done:
-666.767576660
Eh
Zero-point correction
0.247834
Eh
Thermal correction to Energy
0.262543
Eh
Thermal correction to Enthalpy
0.263487
Eh
Thermal correction to Gibbs Free Energy
0.206540
Eh
Sum of electronic and zero-point Energies
-666.519743
Eh
Sum of electronic and thermal Energies
-666.505033
Eh
Sum of electronic and thermal Enthalpies
-666.504089
Eh
Sum of electronic and thermal Free Energies
-666.561036
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.4870
58.1568
80.0478
125.7099
149.7333
163.9671
184.8540
190.2862
219.1095
274.2856
304.8218
321.1720
350.5988
368.7322
387.8716
420.4575
439.5846
474.9564
480.0567
490.7894
511.3420
585.2835
603.1055
644.1870
654.9756
669.7810
707.8472
746.3993
756.7616
790.8014
800.5706
823.2368
825.2692
829.5698
871.7612
922.6244
929.8382
957.2972
1015.7881
1056.2159
1064.4231
1085.0247
1088.9461
1107.1392
1118.6113
1144.3895
1176.1556
1203.3924
1223.7732
1238.4997
1254.0572
1267.2268
1288.5035
1304.1482
1330.5319
1343.7059
1361.5120
1388.6652
1396.9046
1440.6189
1451.3391
1462.1937
1479.7849
1485.8508
1553.9398
1598.4569
1634.7913
1639.4781
1641.5912
2933.2278
2962.9914
2980.9364
3023.0242
3046.0648
3113.2129
3136.1564
3174.4365
3223.6288
3431.2256
3440.8663
3556.8376
3564.2473
3584.5760
3615.1304
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.4139
1.5111
0.2697
2.8606
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.9423
-70.9756
-94.9345
0.8177
1.5397
-10.2460
Report data
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