GENERAL INFO
Title:
000057436
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35965
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 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:
-862.299859931
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9928
0.4885
-3.3004
3.8862
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.3324
-113.6299
-114.4005
-1.1433
3.8978
4.9392
JOB
|
Energies
Energy
Value
Units
SCF Done:
-862.299855231
Eh
Zero-point correction
0.311434
Eh
Thermal correction to Energy
0.329862
Eh
Thermal correction to Enthalpy
0.330806
Eh
Thermal correction to Gibbs Free Energy
0.264308
Eh
Sum of electronic and zero-point Energies
-861.988421
Eh
Sum of electronic and thermal Energies
-861.969993
Eh
Sum of electronic and thermal Enthalpies
-861.969049
Eh
Sum of electronic and thermal Free Energies
-862.035548
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.9575
35.5503
50.1096
73.6057
85.9696
93.7330
128.9445
151.9024
154.1448
164.6606
204.5412
228.8943
234.0411
266.8444
276.6787
312.6071
323.7073
342.8160
366.2727
391.6737
402.7821
440.7321
442.7467
485.3953
491.7640
526.7153
588.2481
613.5886
625.2768
643.8121
681.4988
693.7889
702.6352
744.1937
796.5583
800.0170
816.5272
865.4170
875.2985
912.8867
928.5530
955.6679
974.5400
990.3219
995.6270
996.5532
1009.9281
1016.0952
1016.7980
1033.5237
1038.4697
1057.7063
1069.6231
1085.1671
1090.1311
1128.6735
1137.9977
1149.6723
1174.3714
1174.7701
1181.8182
1190.8156
1225.4264
1250.1396
1283.5397
1288.6306
1307.4964
1314.2788
1316.4136
1339.1297
1353.4293
1364.0163
1376.8555
1389.9155
1431.4250
1437.8457
1444.6695
1449.3703
1456.5418
1463.4164
1464.2279
1467.9524
1476.7183
1483.7053
1487.8354
1580.9181
1609.2464
1612.0977
1621.6881
2853.7557
2866.3569
2920.1084
2994.2707
3002.8070
3008.7587
3018.1267
3025.7596
3030.6129
3069.2495
3075.7010
3087.1925
3090.9742
3117.9072
3131.4018
3143.8976
3155.9815
3167.9971
3179.6624
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9906
-2.4741
2.2398
3.8859
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.5163
-118.6950
-109.4599
2.8648
-1.8711
1.3975
Report data
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