GENERAL INFO

Title: 000039175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26442
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: -234.260311709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7973 -0.0639 -0.0572 0.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0551 -41.1862 -35.4795 -0.8340 0.3311 1.7951

JOB |

Energies

Energy Value Units
SCF Done: -234.260305262 Eh
Zero-point correction 0.139289 Eh
Thermal correction to Energy 0.146805 Eh
Thermal correction to Enthalpy 0.147750 Eh
Thermal correction to Gibbs Free Energy 0.107847 Eh
Sum of electronic and zero-point Energies -234.121016 Eh
Sum of electronic and thermal Energies -234.113500 Eh
Sum of electronic and thermal Enthalpies -234.112556 Eh
Sum of electronic and thermal Free Energies -234.152458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7963 -0.0410 -0.0864 0.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2551 -35.4556 -41.1340 -0.3583 1.0441 1.7559

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