GENERAL INFO

Title: 000012724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12
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: -235.471346864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4362 -0.1237 0.1675 0.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0935 -41.2241 -37.8191 -0.9202 0.0194 -0.2833

JOB |

Energies

Energy Value Units
SCF Done: -235.471351778 Eh
Zero-point correction 0.161800 Eh
Thermal correction to Energy 0.169827 Eh
Thermal correction to Enthalpy 0.170772 Eh
Thermal correction to Gibbs Free Energy 0.129867 Eh
Sum of electronic and zero-point Energies -235.309552 Eh
Sum of electronic and thermal Energies -235.301524 Eh
Sum of electronic and thermal Enthalpies -235.300580 Eh
Sum of electronic and thermal Free Energies -235.341485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4338 -0.1269 -0.1711 0.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1740 -41.2029 -37.8095 0.9307 0.0007 0.2839

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