GENERAL INFO

Title: 000012659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12
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: -235.476800669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0785 0.0000 0.0761 0.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6776 -41.3342 -37.8656 0.0001 -0.0309 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -235.476800738 Eh
Zero-point correction 0.161558 Eh
Thermal correction to Energy 0.169784 Eh
Thermal correction to Enthalpy 0.170728 Eh
Thermal correction to Gibbs Free Energy 0.129616 Eh
Sum of electronic and zero-point Energies -235.315242 Eh
Sum of electronic and thermal Energies -235.307017 Eh
Sum of electronic and thermal Enthalpies -235.306073 Eh
Sum of electronic and thermal Free Energies -235.347185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0783 0.0000 -0.0764 0.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6726 -41.3342 -37.8632 0.0000 0.0351 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License