GENERAL INFO

Title: 000009235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14
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: -312.804313092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9598 -50.7852 -50.7814 0.0000 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -312.804320046 Eh
Zero-point correction 0.202562 Eh
Thermal correction to Energy 0.209563 Eh
Thermal correction to Enthalpy 0.210507 Eh
Thermal correction to Gibbs Free Energy 0.171207 Eh
Sum of electronic and zero-point Energies -312.601758 Eh
Sum of electronic and thermal Energies -312.594757 Eh
Sum of electronic and thermal Enthalpies -312.593813 Eh
Sum of electronic and thermal Free Energies -312.633113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 -0.0002 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9597 -50.7835 -50.7831 0.0000 0.0000 0.0026

Report data Creative Commons License
This HTML file Creative Commons License