GENERAL INFO
Title:
000054188
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34926
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 21 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:
-825.440196018
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4401
0.1564
-0.3564
2.4709
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.0346
-86.6875
-109.1653
-8.8600
0.4499
-0.1186
JOB
|
Energies
Energy
Value
Units
SCF Done:
-825.440201171
Eh
Zero-point correction
0.325970
Eh
Thermal correction to Energy
0.346025
Eh
Thermal correction to Enthalpy
0.346969
Eh
Thermal correction to Gibbs Free Energy
0.275666
Eh
Sum of electronic and zero-point Energies
-825.114231
Eh
Sum of electronic and thermal Energies
-825.094176
Eh
Sum of electronic and thermal Enthalpies
-825.093232
Eh
Sum of electronic and thermal Free Energies
-825.164535
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.8072
33.2064
42.4312
48.4387
68.3975
82.8326
85.7242
98.4178
127.1755
136.7896
183.2803
195.6581
199.9885
232.4976
242.7243
249.9023
290.5042
294.8467
307.9729
321.2553
341.5206
360.4931
397.3624
421.9625
441.7587
448.6535
477.1940
528.8380
545.3967
573.0822
624.9176
691.5272
746.9804
754.0138
769.7152
785.3239
798.4143
800.5236
804.4072
818.1514
833.5891
900.1865
924.8323
963.0833
965.8449
991.9512
1009.8970
1023.2149
1058.4916
1064.0736
1075.8210
1082.8156
1087.3955
1111.5741
1114.6262
1136.2142
1154.5220
1163.9811
1174.6728
1206.1078
1226.7948
1247.4248
1252.0249
1263.2877
1280.2866
1291.8356
1295.8598
1355.1117
1359.1194
1365.6608
1374.8738
1388.5682
1389.8438
1397.5568
1400.5925
1424.6807
1457.4968
1462.0874
1465.1194
1470.7541
1473.7125
1475.5485
1480.5839
1486.1660
1486.9460
1491.7435
1492.3722
1594.7707
1612.8491
1616.9272
2851.0543
2861.2676
2888.2768
2981.2287
2983.6574
2994.1341
3007.1536
3014.3059
3029.6572
3037.7318
3064.4778
3074.5377
3076.3103
3084.7675
3090.7953
3092.6417
3105.0635
3114.8419
3164.0620
3175.5483
3576.1464
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.4327
-0.1073
0.4218
2.4713
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.3376
-88.8330
-109.1311
11.6172
0.6333
1.0832
Report data
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