GENERAL INFO
Title:
000029317
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89175
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 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:
-938.365977260
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6960
-1.9091
0.0441
2.5540
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-129.2328
-106.3132
-125.1588
-8.0429
2.8266
2.8971
JOB
|
Energies
Energy
Value
Units
SCF Done:
-938.365948163
Eh
Zero-point correction
0.323495
Eh
Thermal correction to Energy
0.342932
Eh
Thermal correction to Enthalpy
0.343876
Eh
Thermal correction to Gibbs Free Energy
0.272781
Eh
Sum of electronic and zero-point Energies
-938.042454
Eh
Sum of electronic and thermal Energies
-938.023017
Eh
Sum of electronic and thermal Enthalpies
-938.022072
Eh
Sum of electronic and thermal Free Energies
-938.093167
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.4019
22.7009
31.4001
41.3394
72.4895
85.8165
91.2161
133.0289
146.1983
191.8691
214.0342
224.8560
233.2829
242.3459
260.1379
285.0424
303.6956
325.6336
372.7849
403.7813
413.3482
420.2939
436.3396
459.2375
483.6533
547.0745
558.6562
594.5057
612.7630
616.7379
650.3579
675.9877
694.9452
704.5723
720.5648
748.2890
759.3696
777.6518
804.6665
812.1525
837.9330
852.3102
854.1777
890.0626
913.4770
920.9788
930.8762
931.7969
974.6263
976.7780
990.5821
993.7763
995.4877
998.7315
1027.5262
1049.3393
1054.3601
1062.8555
1071.5308
1087.3699
1123.0190
1127.9710
1135.6533
1156.6242
1165.0519
1171.2095
1175.3172
1188.3310
1206.2786
1220.1703
1248.0008
1263.6156
1272.1799
1295.1120
1322.9859
1339.0584
1345.0230
1363.9066
1382.1571
1384.9519
1398.9595
1406.2374
1437.0566
1440.9215
1465.9288
1470.0810
1472.1149
1478.2741
1484.5111
1485.8981
1489.2666
1593.1616
1611.3999
1615.5546
1630.2937
2767.6867
2867.6312
2907.4628
2991.3288
2997.8314
3011.7769
3083.6030
3101.0802
3105.5922
3120.5811
3131.7099
3135.3134
3146.2739
3159.6093
3174.6914
3176.6206
3180.1554
3414.5715
3558.0830
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7004
-1.9041
0.0773
2.5541
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.9422
-106.5995
-125.2561
-7.9027
2.7779
3.7269
Report data
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