GENERAL INFO

Title: 000142695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -423.312990184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1751 -0.0371 -0.2209 1.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8100 -59.6961 -64.3725 0.3973 -0.2772 0.3992

JOB |

Energies

Energy Value Units
SCF Done: -423.313004703 Eh
Zero-point correction 0.233966 Eh
Thermal correction to Energy 0.243242 Eh
Thermal correction to Enthalpy 0.244186 Eh
Thermal correction to Gibbs Free Energy 0.200160 Eh
Sum of electronic and zero-point Energies -423.079039 Eh
Sum of electronic and thermal Energies -423.069763 Eh
Sum of electronic and thermal Enthalpies -423.068819 Eh
Sum of electronic and thermal Free Energies -423.112845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1751 -0.0430 -0.2198 1.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7804 -59.6736 -64.3975 0.3806 -0.2878 0.2066

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