GENERAL INFO

Title: 000011602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7082
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: -234.260312226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7973 0.0645 -0.0569 0.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0554 -41.1702 -35.4950 0.8339 0.3354 -1.8191

JOB |

Energies

Energy Value Units
SCF Done: -234.260305281 Eh
Zero-point correction 0.139289 Eh
Thermal correction to Energy 0.146806 Eh
Thermal correction to Enthalpy 0.147750 Eh
Thermal correction to Gibbs Free Energy 0.107846 Eh
Sum of electronic and zero-point Energies -234.121017 Eh
Sum of electronic and thermal Energies -234.113500 Eh
Sum of electronic and thermal Enthalpies -234.112555 Eh
Sum of electronic and thermal Free Energies -234.152459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7964 -0.0409 -0.0865 0.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2550 -35.4572 -41.1326 0.3585 -1.0432 1.7582

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