GENERAL INFO

Title: 000135989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70002
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: -234.239520158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1243 0.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7914 -38.5447 -37.0916 0.1225 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -234.239506962 Eh
Zero-point correction 0.142526 Eh
Thermal correction to Energy 0.148173 Eh
Thermal correction to Enthalpy 0.149117 Eh
Thermal correction to Gibbs Free Energy 0.112167 Eh
Sum of electronic and zero-point Energies -234.096981 Eh
Sum of electronic and thermal Energies -234.091334 Eh
Sum of electronic and thermal Enthalpies -234.090390 Eh
Sum of electronic and thermal Free Energies -234.127340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1241 0.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7735 -38.5621 -37.0875 -0.0374 0.0000 0.0001

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