GENERAL INFO
Title:
000058882
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38078
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 23 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:
-1016.85233626
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.9117
0.9797
-2.1578
4.5736
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-129.8985
-126.4965
-132.2329
2.0476
1.2815
-3.1109
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1016.85233139
Eh
Zero-point correction
0.377465
Eh
Thermal correction to Energy
0.399655
Eh
Thermal correction to Enthalpy
0.400599
Eh
Thermal correction to Gibbs Free Energy
0.323984
Eh
Sum of electronic and zero-point Energies
-1016.474867
Eh
Sum of electronic and thermal Energies
-1016.452676
Eh
Sum of electronic and thermal Enthalpies
-1016.451732
Eh
Sum of electronic and thermal Free Energies
-1016.528348
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.9573
28.5960
37.7476
52.1883
57.3995
64.8934
65.8838
84.0213
102.3727
125.7398
148.5445
181.7145
190.6620
198.2087
221.3199
229.4148
260.3684
276.5685
292.2394
309.4131
327.8118
343.1206
362.8130
370.3348
403.7280
404.9194
439.5867
454.4539
517.6334
572.6794
585.7419
591.2317
616.0214
638.5599
642.6140
676.7734
688.9878
702.8752
721.9015
764.6941
770.3934
791.9442
802.8886
816.0008
859.3526
860.8412
863.5967
888.7810
896.3731
911.3254
929.2155
931.8301
934.9164
946.4844
958.7610
966.4382
983.2759
984.5647
990.9174
997.2253
1006.8660
1008.0775
1027.0419
1048.8704
1053.4108
1060.2370
1083.6356
1091.9396
1106.3081
1122.1257
1126.8044
1145.4108
1153.2120
1159.1260
1169.0674
1182.0688
1189.4431
1193.9047
1201.0983
1206.1472
1219.3506
1247.8110
1279.4933
1279.6160
1284.6359
1297.1578
1301.8230
1309.6047
1332.5972
1335.5673
1343.1052
1351.7633
1368.4523
1382.4728
1433.9455
1436.7161
1454.9274
1459.6500
1465.9265
1471.9060
1475.3640
1477.8913
1479.1496
1488.4835
1592.5037
1599.0584
1612.1210
1636.5192
1652.1488
2769.6521
2857.8450
2872.5723
2956.3682
2968.2896
2975.9920
3001.8635
3020.4964
3024.5173
3030.5351
3049.9207
3073.3640
3081.9936
3095.0371
3104.5460
3119.6110
3130.2905
3144.0085
3157.5186
3161.8273
3176.2219
3194.3083
3464.6834
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.7596
-1.1754
-2.3235
4.5733
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.2692
-128.5258
-134.3648
1.9301
1.2165
-0.4095
Report data
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