GENERAL INFO

Title: 000097501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -425.714969768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0002 1.7940 1.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3101 -67.0856 -62.2677 0.3969 0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -425.714967072 Eh
Zero-point correction 0.272828 Eh
Thermal correction to Energy 0.286783 Eh
Thermal correction to Enthalpy 0.287727 Eh
Thermal correction to Gibbs Free Energy 0.231097 Eh
Sum of electronic and zero-point Energies -425.442139 Eh
Sum of electronic and thermal Energies -425.428184 Eh
Sum of electronic and thermal Enthalpies -425.427240 Eh
Sum of electronic and thermal Free Energies -425.483870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0003 -1.7940 1.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2976 -67.0986 -62.4393 -0.3487 0.0000 0.0009

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