GENERAL INFO
Title:
000054052
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35000
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 23 N 1 O 5
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:
-1014.94533448
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.2227
-0.3978
-0.6435
5.2772
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.4280
-124.4327
-124.1232
10.4152
-7.3250
-0.8991
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1014.94531401
Eh
Zero-point correction
0.361333
Eh
Thermal correction to Energy
0.384408
Eh
Thermal correction to Enthalpy
0.385352
Eh
Thermal correction to Gibbs Free Energy
0.307897
Eh
Sum of electronic and zero-point Energies
-1014.583981
Eh
Sum of electronic and thermal Energies
-1014.560906
Eh
Sum of electronic and thermal Enthalpies
-1014.559962
Eh
Sum of electronic and thermal Free Energies
-1014.637417
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-2.2754
17.2847
37.8155
46.3512
58.5160
68.7700
80.6860
95.1942
100.2150
111.9890
124.6036
132.4701
148.3121
157.1922
174.5047
199.5049
205.7306
226.0954
238.8749
260.4580
272.3223
287.0586
295.4963
306.4278
315.2879
343.7719
357.2848
376.2179
407.7468
427.0066
441.2469
467.1733
492.0185
505.5425
568.3672
577.1288
599.1992
637.0700
648.5739
716.0294
729.2216
748.5963
771.3070
810.2384
824.1223
841.0480
851.5468
915.7018
918.7116
923.9054
927.9760
929.5740
950.0459
957.8347
966.0636
983.2852
1031.0220
1064.8790
1070.3888
1084.8140
1098.2592
1109.2239
1113.7654
1113.8492
1138.3639
1147.1154
1156.0407
1159.3792
1181.5169
1183.0815
1208.1457
1222.5173
1227.1807
1261.0269
1264.1984
1282.7847
1290.3974
1322.0806
1336.0346
1362.4885
1373.6460
1378.8705
1382.5480
1392.9797
1404.4896
1408.4910
1423.7484
1439.2837
1444.5722
1450.1934
1451.4330
1457.3149
1458.4742
1464.7575
1467.8294
1476.9491
1480.3370
1488.6315
1489.2542
1496.2066
1569.9199
1610.3114
1619.4218
2850.8247
2867.3976
2929.3245
2972.4627
2973.1484
2981.8514
2989.2366
3000.7554
3060.0208
3063.9612
3075.7315
3077.9545
3079.1256
3085.9792
3090.9008
3100.5913
3122.1806
3143.3866
3152.7313
3172.0826
3186.9031
3444.4457
3553.0271
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.2285
-0.4833
0.5267
5.2771
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.0553
-125.1140
-125.6020
0.5728
-11.7429
-0.8682
Report data
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