GENERAL INFO

Title: 000008079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5573
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: -234.283828687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.3546 0.0001 0.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8997 -37.2571 -38.9641 -0.0052 0.3874 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -234.283827239 Eh
Zero-point correction 0.143562 Eh
Thermal correction to Energy 0.149185 Eh
Thermal correction to Enthalpy 0.150130 Eh
Thermal correction to Gibbs Free Energy 0.114803 Eh
Sum of electronic and zero-point Energies -234.140265 Eh
Sum of electronic and thermal Energies -234.134642 Eh
Sum of electronic and thermal Enthalpies -234.133698 Eh
Sum of electronic and thermal Free Energies -234.169025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.3546 -0.0001 0.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8923 -37.2967 -38.9715 -0.0002 0.3567 -0.0005

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