GENERAL INFO
Title:
000111378
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88507
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:
-864.439924936
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1300
0.0864
1.1449
1.1555
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.8487
-103.5829
-122.2475
1.1569
-2.0239
1.0570
JOB
|
Energies
Energy
Value
Units
SCF Done:
-864.439890129
Eh
Zero-point correction
0.338618
Eh
Thermal correction to Energy
0.359146
Eh
Thermal correction to Enthalpy
0.360090
Eh
Thermal correction to Gibbs Free Energy
0.287015
Eh
Sum of electronic and zero-point Energies
-864.101272
Eh
Sum of electronic and thermal Energies
-864.080744
Eh
Sum of electronic and thermal Enthalpies
-864.079800
Eh
Sum of electronic and thermal Free Energies
-864.152875
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.0404
30.0962
37.6199
50.0354
54.7275
76.1645
94.2241
111.5632
135.6592
145.4777
161.7146
182.8428
196.0718
207.8045
229.9136
259.4367
266.5720
282.2870
307.1678
333.4644
365.2631
384.2754
411.2161
421.4367
435.1972
451.7831
480.0028
533.5945
538.9166
543.9600
592.9916
633.1849
649.3097
678.7239
750.7934
760.5524
768.5676
775.6564
801.6595
821.2771
861.3118
867.0990
870.8210
917.3979
922.8851
952.3691
963.3746
970.7858
988.7891
996.2320
1018.2544
1034.4153
1038.0321
1042.1883
1059.7815
1071.3171
1094.0095
1110.1584
1113.4633
1127.4167
1144.7352
1145.2711
1172.1964
1176.0621
1190.5461
1203.9560
1232.2373
1236.6323
1248.3809
1269.2143
1279.8001
1286.0934
1311.1825
1326.8195
1341.2884
1365.2305
1369.9798
1379.7261
1387.3438
1394.4218
1422.1032
1430.8606
1451.0569
1454.2684
1462.4280
1465.1601
1469.3453
1471.6140
1472.6925
1473.8967
1476.3054
1562.6037
1596.3704
1620.6062
1691.5389
1693.5268
2910.4193
2932.8167
2950.3125
2957.7356
2972.1532
2977.8843
3000.1152
3001.4426
3010.9365
3027.3171
3062.2764
3066.8450
3073.6558
3076.1906
3081.4036
3099.5626
3130.3912
3143.4898
3148.9159
3161.3735
3181.0548
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1273
-0.0542
1.1470
1.1553
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.6897
-103.7895
-122.3927
1.3921
1.9405
-1.6877
Report data
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