GENERAL INFO

Title: 000081912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52624
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: -234.240524915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7181 -0.2226 0.0012 0.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2668 -37.6727 -38.2221 1.0877 0.2333 0.1328

JOB |

Energies

Energy Value Units
SCF Done: -234.240507666 Eh
Zero-point correction 0.138307 Eh
Thermal correction to Energy 0.146207 Eh
Thermal correction to Enthalpy 0.147151 Eh
Thermal correction to Gibbs Free Energy 0.106437 Eh
Sum of electronic and zero-point Energies -234.102201 Eh
Sum of electronic and thermal Energies -234.094301 Eh
Sum of electronic and thermal Enthalpies -234.093357 Eh
Sum of electronic and thermal Free Energies -234.134071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7201 0.2038 0.0724 0.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3803 -37.7989 -38.1014 -0.9492 -0.5405 0.2644

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