GENERAL INFO
Title:
000064695
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39895
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 21 N 1 O 2
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:
-864.438953835
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4854
-1.9285
-0.1148
1.9919
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.1033
-120.7907
-114.6599
-1.1997
2.9286
2.4757
JOB
|
Energies
Energy
Value
Units
SCF Done:
-864.438885128
Eh
Zero-point correction
0.343470
Eh
Thermal correction to Energy
0.361532
Eh
Thermal correction to Enthalpy
0.362476
Eh
Thermal correction to Gibbs Free Energy
0.295710
Eh
Sum of electronic and zero-point Energies
-864.095415
Eh
Sum of electronic and thermal Energies
-864.077354
Eh
Sum of electronic and thermal Enthalpies
-864.076409
Eh
Sum of electronic and thermal Free Energies
-864.143175
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.5963
36.6961
37.9213
53.7798
74.1054
84.7644
147.5408
168.4008
185.1828
201.3038
203.1841
257.7448
277.5262
288.6139
325.3359
356.8883
368.4765
374.8672
401.9947
405.9255
442.2020
463.6067
485.9203
503.7957
538.8668
579.7814
615.3142
633.0846
671.8861
678.9558
701.2658
734.2267
756.1211
772.2339
780.0780
781.6642
793.2717
817.8159
848.5868
858.4865
869.9783
875.6037
917.3983
921.4949
932.6671
963.8671
969.8592
973.1286
978.1861
989.4542
993.9609
998.2446
1025.9779
1031.9373
1041.2824
1077.7250
1086.7170
1093.9479
1112.7585
1117.3054
1140.4328
1147.1199
1149.7798
1169.9602
1173.3897
1194.2328
1198.3872
1220.5337
1231.1586
1244.5203
1257.9260
1271.8649
1278.0880
1290.9107
1298.7775
1313.7358
1320.1031
1325.3485
1337.2182
1356.4936
1362.5035
1374.7076
1407.8632
1428.5096
1434.1162
1458.1926
1459.8498
1470.2327
1481.1200
1484.8686
1488.1530
1492.1929
1581.0067
1589.8231
1611.6600
1625.9455
2877.7787
2992.0180
2995.1853
3010.2964
3012.8108
3020.0808
3026.0071
3027.8042
3037.0752
3055.1633
3063.0781
3068.1378
3068.9239
3092.2359
3108.4824
3122.8462
3130.4846
3143.5300
3157.0319
3169.1800
3221.4708
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4414
-1.8875
0.4593
1.9921
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.8904
-118.7574
-116.7528
-0.6324
3.2253
3.7173
Report data
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