GENERAL INFO

Title: 000140827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -422.125652576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5056 -0.2839 0.0090 2.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4754 -59.0663 -62.5256 0.8346 0.0465 0.0377

JOB |

Energies

Energy Value Units
SCF Done: -422.125652752 Eh
Zero-point correction 0.205825 Eh
Thermal correction to Energy 0.217575 Eh
Thermal correction to Enthalpy 0.218519 Eh
Thermal correction to Gibbs Free Energy 0.168435 Eh
Sum of electronic and zero-point Energies -421.919828 Eh
Sum of electronic and thermal Energies -421.908078 Eh
Sum of electronic and thermal Enthalpies -421.907134 Eh
Sum of electronic and thermal Free Energies -421.957217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5057 -0.2840 0.0042 2.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1164 -59.0695 -62.5258 0.8845 -0.0070 -0.0428

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