GENERAL INFO

Title: 000138207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70364
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: -234.229395354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6185 -0.0002 0.0684 0.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7355 -38.5072 -36.7506 0.0000 -0.1438 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -234.229394453 Eh
Zero-point correction 0.138512 Eh
Thermal correction to Energy 0.145763 Eh
Thermal correction to Enthalpy 0.146708 Eh
Thermal correction to Gibbs Free Energy 0.108255 Eh
Sum of electronic and zero-point Energies -234.090883 Eh
Sum of electronic and thermal Energies -234.083631 Eh
Sum of electronic and thermal Enthalpies -234.082687 Eh
Sum of electronic and thermal Free Energies -234.121139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6194 0.0000 0.0589 0.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8096 -38.5072 -36.7432 0.0000 0.1155 0.0004

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