GENERAL INFO
Title:
000122568
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90493
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 19 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:
-863.243474263
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2677
-0.8282
-1.2283
3.5879
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.1527
-116.1005
-114.6757
16.8191
6.3349
1.2396
JOB
|
Energies
Energy
Value
Units
SCF Done:
-863.243462972
Eh
Zero-point correction
0.316792
Eh
Thermal correction to Energy
0.335707
Eh
Thermal correction to Enthalpy
0.336651
Eh
Thermal correction to Gibbs Free Energy
0.267065
Eh
Sum of electronic and zero-point Energies
-862.926671
Eh
Sum of electronic and thermal Energies
-862.907756
Eh
Sum of electronic and thermal Enthalpies
-862.906812
Eh
Sum of electronic and thermal Free Energies
-862.976398
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-85.6017
17.1338
28.7734
44.2395
47.1973
63.6940
75.9235
106.2951
118.2119
145.7565
165.0549
186.7103
215.9184
217.8800
254.3257
311.3942
327.5886
329.5023
373.1892
381.6001
403.4897
417.8015
418.3789
456.2576
464.0643
514.4912
525.0740
533.8742
593.5774
628.3435
634.7900
709.2410
735.4943
741.2830
742.8935
780.0441
794.6204
809.8683
819.6261
828.0578
828.4555
839.4288
857.0471
903.6612
913.5807
939.3949
944.2238
953.0239
963.0539
979.4422
989.9476
998.6091
1000.0098
1040.5425
1082.7160
1095.3650
1112.7411
1124.3749
1140.2275
1143.9361
1160.6618
1170.0042
1182.5858
1213.0524
1226.1204
1239.0892
1250.9019
1274.2530
1281.2224
1286.4846
1298.8030
1304.3396
1346.1492
1351.8556
1372.9449
1378.0021
1391.9160
1398.0900
1422.0303
1429.0899
1469.2964
1472.5509
1475.5970
1480.5495
1488.2331
1490.5215
1504.8544
1573.7623
1587.2649
1612.4484
1623.7695
1635.8307
2944.4965
2951.2160
2968.3829
2976.8428
2996.3450
3009.4655
3013.1298
3061.0912
3075.9844
3077.4982
3112.6900
3123.3055
3145.9283
3147.5655
3155.0741
3166.9458
3169.9367
3171.6362
3584.2370
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2257
0.0673
1.5701
3.5882
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.2609
-117.0513
-114.4809
-10.5122
-14.1167
-0.5710
Report data
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