GENERAL INFO

Title: 000012732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10595
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: -234.227553964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0584 0.3234 0.0080 1.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3995 -37.8310 -38.4991 1.9700 0.0296 0.0145

JOB |

Energies

Energy Value Units
SCF Done: -234.227558335 Eh
Zero-point correction 0.138941 Eh
Thermal correction to Energy 0.146734 Eh
Thermal correction to Enthalpy 0.147678 Eh
Thermal correction to Gibbs Free Energy 0.107200 Eh
Sum of electronic and zero-point Energies -234.088617 Eh
Sum of electronic and thermal Energies -234.080824 Eh
Sum of electronic and thermal Enthalpies -234.079880 Eh
Sum of electronic and thermal Free Energies -234.120358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0556 0.3325 0.0008 1.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8719 -37.7964 -38.4994 1.9058 -0.0009 0.0005

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