GENERAL INFO

Title: 000015658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11271
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: -234.278780800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3324 0.0000 -0.0263 0.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6545 -36.2846 -38.9374 0.0000 0.5083 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -234.278782039 Eh
Zero-point correction 0.142136 Eh
Thermal correction to Energy 0.148205 Eh
Thermal correction to Enthalpy 0.149149 Eh
Thermal correction to Gibbs Free Energy 0.112743 Eh
Sum of electronic and zero-point Energies -234.136646 Eh
Sum of electronic and thermal Energies -234.130578 Eh
Sum of electronic and thermal Enthalpies -234.129633 Eh
Sum of electronic and thermal Free Energies -234.166039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3321 0.0000 0.0291 0.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7225 -36.2846 -38.9283 0.0000 -0.5184 0.0000

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