GENERAL INFO

Title: 000025995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 30 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -583.403643208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0003 -0.4900 0.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
43.2844 -69.4023 -73.9040 7.7592 -0.0395 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -583.403640240 Eh
Zero-point correction 0.414716 Eh
Thermal correction to Energy 0.433696 Eh
Thermal correction to Enthalpy 0.434640 Eh
Thermal correction to Gibbs Free Energy 0.367647 Eh
Sum of electronic and zero-point Energies -582.988924 Eh
Sum of electronic and thermal Energies -582.969944 Eh
Sum of electronic and thermal Enthalpies -582.969000 Eh
Sum of electronic and thermal Free Energies -583.035993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0014 0.7195 0.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
43.3864 -69.5040 -73.8752 -6.9812 -0.0060 0.0015

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