GENERAL INFO

Title: 000046362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -424.521712909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2881 -1.2195 -0.5365 1.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9100 -69.5127 -60.1400 3.0243 -6.1679 -0.7889

JOB |

Energies

Energy Value Units
SCF Done: -424.521699266 Eh
Zero-point correction 0.253342 Eh
Thermal correction to Energy 0.265920 Eh
Thermal correction to Enthalpy 0.266864 Eh
Thermal correction to Gibbs Free Energy 0.214076 Eh
Sum of electronic and zero-point Energies -424.268357 Eh
Sum of electronic and thermal Energies -424.255779 Eh
Sum of electronic and thermal Enthalpies -424.254835 Eh
Sum of electronic and thermal Free Energies -424.307623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3111 1.1932 -0.5405 1.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2845 -69.6544 -60.5561 2.8929 6.6485 0.1225

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