GENERAL INFO

Title: 000136722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10
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: -234.214034183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.9358 0.0003 0.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6979 -37.4766 -36.9301 -0.0007 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -234.214034184 Eh
Zero-point correction 0.139689 Eh
Thermal correction to Energy 0.146632 Eh
Thermal correction to Enthalpy 0.147577 Eh
Thermal correction to Gibbs Free Energy 0.109596 Eh
Sum of electronic and zero-point Energies -234.074345 Eh
Sum of electronic and thermal Energies -234.067402 Eh
Sum of electronic and thermal Enthalpies -234.066458 Eh
Sum of electronic and thermal Free Energies -234.104438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.9358 0.0000 0.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6979 -37.7280 -36.9301 -0.0001 0.0000 -0.0001

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