GENERAL INFO

Title: 000066195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39566
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: -234.245685159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4261 0.0870 0.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2950 -40.3347 -35.1738 -0.0002 0.0001 1.0642

JOB |

Energies

Energy Value Units
SCF Done: -234.245688028 Eh
Zero-point correction 0.138659 Eh
Thermal correction to Energy 0.146192 Eh
Thermal correction to Enthalpy 0.147136 Eh
Thermal correction to Gibbs Free Energy 0.107234 Eh
Sum of electronic and zero-point Energies -234.107029 Eh
Sum of electronic and thermal Energies -234.099496 Eh
Sum of electronic and thermal Enthalpies -234.098552 Eh
Sum of electronic and thermal Free Energies -234.138454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4290 0.0715 0.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2947 -40.2893 -35.2551 0.0000 0.0000 1.2535

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