GENERAL INFO
Title:
000057451
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35928
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 18 N 2 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:
-690.016994629
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1874
0.9855
-3.1219
4.5692
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.8799
-92.1698
-94.2116
-4.3527
7.3321
4.9957
JOB
|
Energies
Energy
Value
Units
SCF Done:
-690.017015546
Eh
Zero-point correction
0.287538
Eh
Thermal correction to Energy
0.303356
Eh
Thermal correction to Enthalpy
0.304300
Eh
Thermal correction to Gibbs Free Energy
0.242541
Eh
Sum of electronic and zero-point Energies
-689.729478
Eh
Sum of electronic and thermal Energies
-689.713659
Eh
Sum of electronic and thermal Enthalpies
-689.712715
Eh
Sum of electronic and thermal Free Energies
-689.774474
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.4146
35.4046
43.2052
50.8490
87.6460
103.4019
159.2491
170.2105
214.6444
229.7668
248.6065
264.0117
304.0767
317.2333
343.7670
401.1118
406.6307
418.9989
422.4782
511.7376
553.3597
577.9010
615.5783
682.0338
699.1063
706.0326
712.8939
762.3597
776.4982
810.3597
838.7741
856.0736
891.1568
918.8250
920.4665
942.2467
952.4107
961.3908
978.8967
989.8235
998.6089
1025.0389
1030.7442
1047.5814
1084.5753
1091.5843
1135.8384
1163.2436
1173.0525
1177.0238
1179.7896
1187.0540
1208.0648
1223.8568
1242.7463
1273.2676
1296.0201
1300.3223
1309.9771
1335.1925
1349.3060
1356.7202
1377.5880
1379.0567
1388.3133
1396.7783
1414.7450
1446.9976
1456.3181
1467.8911
1472.6422
1482.2446
1482.4338
1489.0733
1499.1917
1595.8659
1613.2091
1671.1517
2950.4533
2958.5737
2960.1328
2970.4641
2974.9603
2991.5988
3041.0088
3048.4438
3063.4253
3070.7542
3074.2393
3075.4630
3109.7412
3125.0106
3135.7317
3147.0266
3163.8030
3628.9590
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0476
-1.2177
3.1788
4.5690
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.1880
-92.9715
-94.3545
4.6819
-6.7227
5.5985
Report data
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