GENERAL INFO
Title:
000058953
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38035
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 22 N 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:
-731.384480857
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8747
-1.2178
0.1673
1.5087
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.0241
-96.9215
-112.3145
-5.5933
1.0426
-3.6734
JOB
|
Energies
Energy
Value
Units
SCF Done:
-731.384484397
Eh
Zero-point correction
0.348107
Eh
Thermal correction to Energy
0.364126
Eh
Thermal correction to Enthalpy
0.365070
Eh
Thermal correction to Gibbs Free Energy
0.304373
Eh
Sum of electronic and zero-point Energies
-731.036378
Eh
Sum of electronic and thermal Energies
-731.020359
Eh
Sum of electronic and thermal Enthalpies
-731.019414
Eh
Sum of electronic and thermal Free Energies
-731.080112
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.6558
43.2357
53.0548
99.3262
121.6512
168.5817
183.0748
208.3769
221.7252
244.6950
273.5240
300.8748
317.9471
328.4888
338.9963
406.5116
421.8003
434.6566
462.8094
494.4546
504.1954
532.5728
560.5976
576.7502
600.5159
619.9359
715.2393
729.0269
739.2671
746.8646
759.9770
776.1736
798.2980
816.7689
819.6037
837.7276
848.9185
866.1975
873.5235
904.5774
928.8872
941.8593
960.1423
968.6157
1010.6906
1011.1247
1014.9668
1025.2644
1037.8038
1069.3690
1086.1176
1110.5911
1128.0185
1131.0213
1141.2768
1159.3875
1165.6773
1168.0785
1198.7233
1233.4948
1235.5310
1244.2841
1246.9224
1259.8418
1266.6249
1287.1866
1294.0505
1304.8963
1329.8754
1334.4613
1348.2429
1350.6822
1353.5412
1362.5000
1369.5724
1370.8266
1382.3722
1400.4027
1422.1958
1448.0883
1455.5700
1459.8544
1461.2082
1463.3852
1466.7011
1474.2727
1477.0608
1481.7146
1492.5712
1564.3922
1585.7107
1631.4716
2810.1636
2819.1122
2936.7572
2951.3659
2954.5310
2964.4769
2972.2115
2980.3400
2984.3261
2996.3970
3002.3522
3008.7860
3013.4767
3025.5331
3032.6715
3051.5006
3121.3553
3129.3232
3143.2894
3160.9437
3234.3346
3613.6072
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8770
1.2173
-0.1585
1.5086
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.3649
-96.6656
-112.5412
5.8777
-0.7235
-3.1244
Report data
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