GENERAL INFO

Title: 000136704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69381
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: -234.228184657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6827 -0.5974 -0.0856 0.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9739 -36.7662 -38.4443 2.0599 0.6947 1.0114

JOB |

Energies

Energy Value Units
SCF Done: -234.228209696 Eh
Zero-point correction 0.138590 Eh
Thermal correction to Energy 0.146395 Eh
Thermal correction to Enthalpy 0.147339 Eh
Thermal correction to Gibbs Free Energy 0.107293 Eh
Sum of electronic and zero-point Energies -234.089619 Eh
Sum of electronic and thermal Energies -234.081815 Eh
Sum of electronic and thermal Enthalpies -234.080871 Eh
Sum of electronic and thermal Free Energies -234.120917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5227 0.7423 0.0743 0.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0013 -35.9336 -38.4642 -1.6866 -0.4203 1.1144

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