GENERAL INFO

Title: 000013555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9946
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: -234.265231594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0877 -0.2296 -0.0006 1.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6139 -35.1564 -41.4410 -0.1057 -0.0008 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -234.265232581 Eh
Zero-point correction 0.138672 Eh
Thermal correction to Energy 0.146391 Eh
Thermal correction to Enthalpy 0.147335 Eh
Thermal correction to Gibbs Free Energy 0.107234 Eh
Sum of electronic and zero-point Energies -234.126561 Eh
Sum of electronic and thermal Energies -234.118841 Eh
Sum of electronic and thermal Enthalpies -234.117897 Eh
Sum of electronic and thermal Free Energies -234.157998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0859 0.2376 0.0005 1.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7776 -35.1594 -41.4410 0.0742 0.0002 0.0016

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