GENERAL INFO
Title:
000115107
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90006
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 19 N 1 O 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:
-824.209183131
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3112
0.7166
0.0470
2.4202
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.6512
-109.6583
-109.8727
8.8691
-0.6159
-0.6957
JOB
|
Energies
Energy
Value
Units
SCF Done:
-824.209211824
Eh
Zero-point correction
0.308255
Eh
Thermal correction to Energy
0.324998
Eh
Thermal correction to Enthalpy
0.325942
Eh
Thermal correction to Gibbs Free Energy
0.264000
Eh
Sum of electronic and zero-point Energies
-823.900957
Eh
Sum of electronic and thermal Energies
-823.884214
Eh
Sum of electronic and thermal Enthalpies
-823.883270
Eh
Sum of electronic and thermal Free Energies
-823.945211
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.5861
60.8604
75.4145
89.8042
96.4593
141.6493
160.8052
178.9209
196.6594
225.8600
252.1880
271.2933
301.4051
319.7948
330.0999
352.6007
358.0934
383.5871
414.8683
419.6542
456.0122
459.4348
473.9824
533.2185
552.5510
580.0558
608.3850
654.6386
707.5953
715.7200
755.4900
779.0669
797.4017
810.1990
854.4431
881.4327
894.8727
898.6504
918.5299
919.2993
942.6128
966.7818
975.6197
998.4166
1040.8420
1055.5364
1074.4544
1087.3465
1091.3847
1105.1206
1122.0449
1130.1401
1137.3280
1143.2100
1171.7666
1178.5869
1189.0531
1200.2731
1225.8910
1246.5402
1255.1056
1257.1597
1266.9470
1281.4000
1295.5332
1310.9192
1317.0356
1324.5649
1340.0391
1358.8148
1366.9013
1381.2629
1383.7787
1394.1357
1396.1949
1450.2638
1457.9882
1459.5845
1463.8598
1471.7588
1477.4729
1479.5840
1481.8947
1489.8870
1593.2088
1639.8697
2844.0363
2864.8290
2875.4948
2902.8961
2957.9324
2975.5174
2983.5659
2988.5191
3029.2163
3046.1624
3053.5504
3074.7046
3078.5930
3084.5420
3106.2083
3119.9045
3167.9107
3180.9193
3586.2204
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3240
-0.6737
0.0558
2.4203
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.7248
-109.2821
-109.8792
9.3595
0.5888
0.7176
Report data
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