GENERAL INFO
Title:
000058929
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38062
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 21 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:
-785.466635112
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.8851
4.5129
-2.4254
7.0790
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.9736
-111.2704
-114.5698
21.7821
-12.5154
-3.9448
JOB
|
Energies
Energy
Value
Units
SCF Done:
-785.466637978
Eh
Zero-point correction
0.336728
Eh
Thermal correction to Energy
0.356224
Eh
Thermal correction to Enthalpy
0.357169
Eh
Thermal correction to Gibbs Free Energy
0.286782
Eh
Sum of electronic and zero-point Energies
-785.129910
Eh
Sum of electronic and thermal Energies
-785.110414
Eh
Sum of electronic and thermal Enthalpies
-785.109469
Eh
Sum of electronic and thermal Free Energies
-785.179856
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.0575
33.0999
41.6396
58.6464
69.2252
74.8754
95.9971
103.7941
130.1770
158.1889
183.7292
208.3661
222.6980
228.6927
237.4794
255.0182
297.3618
318.4356
320.1608
374.4889
396.5535
417.3492
430.1372
479.7604
492.2157
505.9597
536.0441
564.2085
597.1813
619.2265
654.2791
706.2040
741.7543
743.9796
747.0287
764.3406
811.8134
816.7968
818.7838
834.5289
869.2119
874.9164
896.4809
907.1793
915.0721
917.1575
950.5506
976.5128
1025.4372
1047.4023
1051.5249
1071.3763
1081.8907
1087.6636
1115.5085
1124.4327
1144.0178
1163.8997
1176.2856
1194.9959
1234.5497
1238.4336
1246.0323
1253.0368
1263.8577
1285.5290
1289.7213
1295.8874
1302.4980
1313.0684
1316.5037
1360.4736
1367.8322
1375.6476
1389.1856
1389.6493
1401.5489
1421.9767
1461.0045
1464.7307
1467.9142
1471.6229
1472.5230
1474.4592
1476.7692
1477.2252
1478.2026
1487.1777
1489.0091
1563.6592
1583.8865
1628.1949
2171.8290
2836.5656
2847.3306
2860.0136
2973.1493
2973.7081
2981.7167
2984.2046
3002.6141
3017.2728
3025.2485
3037.9324
3044.0189
3070.2049
3071.2902
3075.7983
3076.3152
3141.2904
3155.2957
3168.4299
3240.9134
3609.6702
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.7652
3.4806
-3.9098
7.0788
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.9366
-112.8359
-114.0711
17.5751
-20.3271
-3.8138
Report data
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