GENERAL INFO

Title: 000138338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72212
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: -234.234799220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2572 0.0000 0.0002 0.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5624 -37.1349 -37.6286 0.0000 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -234.234799219 Eh
Zero-point correction 0.138784 Eh
Thermal correction to Energy 0.146188 Eh
Thermal correction to Enthalpy 0.147132 Eh
Thermal correction to Gibbs Free Energy 0.108068 Eh
Sum of electronic and zero-point Energies -234.096016 Eh
Sum of electronic and thermal Energies -234.088611 Eh
Sum of electronic and thermal Enthalpies -234.087667 Eh
Sum of electronic and thermal Free Energies -234.126731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2572 0.0000 0.0002 0.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6005 -37.1349 -37.6286 0.0000 0.0003 0.0000

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