GENERAL INFO

Title: 000013512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9984
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: -234.228870006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9038 0.0008 0.0010 0.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7552 -38.8044 -38.8056 0.0042 0.0052 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -234.228888999 Eh
Zero-point correction 0.137811 Eh
Thermal correction to Energy 0.145629 Eh
Thermal correction to Enthalpy 0.146573 Eh
Thermal correction to Gibbs Free Energy 0.107154 Eh
Sum of electronic and zero-point Energies -234.091078 Eh
Sum of electronic and thermal Energies -234.083260 Eh
Sum of electronic and thermal Enthalpies -234.082316 Eh
Sum of electronic and thermal Free Energies -234.121735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9037 0.0001 -0.0016 0.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0034 -38.8038 -38.8062 -0.0010 -0.0052 0.0002

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