GENERAL INFO

Title: 000078394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53129
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: -234.243120522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2719 0.6022 -0.2083 0.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2025 -37.3673 -38.3839 0.5052 1.5251 -1.2020

JOB |

Energies

Energy Value Units
SCF Done: -234.243116487 Eh
Zero-point correction 0.140143 Eh
Thermal correction to Energy 0.147053 Eh
Thermal correction to Enthalpy 0.147997 Eh
Thermal correction to Gibbs Free Energy 0.109438 Eh
Sum of electronic and zero-point Energies -234.102974 Eh
Sum of electronic and thermal Energies -234.096064 Eh
Sum of electronic and thermal Enthalpies -234.095120 Eh
Sum of electronic and thermal Free Energies -234.133679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1689 -0.6657 -0.0929 0.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0692 -37.0897 -38.8216 0.2239 -1.3949 1.2226

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