GENERAL INFO

Title: 000145296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79444
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: -422.167822860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5211 -0.9471 -0.0004 2.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4697 -61.2715 -64.1870 3.3823 0.0021 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -422.167823043 Eh
Zero-point correction 0.206971 Eh
Thermal correction to Energy 0.218315 Eh
Thermal correction to Enthalpy 0.219259 Eh
Thermal correction to Gibbs Free Energy 0.169882 Eh
Sum of electronic and zero-point Energies -421.960852 Eh
Sum of electronic and thermal Energies -421.949509 Eh
Sum of electronic and thermal Enthalpies -421.948564 Eh
Sum of electronic and thermal Free Energies -421.997941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5185 -0.9539 0.0004 2.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1251 -61.3233 -64.1870 -3.3352 0.0011 0.0008

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