GENERAL INFO

Title: 000014238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9464
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: -234.266105257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6358 -0.4839 0.0000 0.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0037 -35.3682 -41.4069 0.4267 -0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -234.266102532 Eh
Zero-point correction 0.139184 Eh
Thermal correction to Energy 0.146643 Eh
Thermal correction to Enthalpy 0.147587 Eh
Thermal correction to Gibbs Free Energy 0.108348 Eh
Sum of electronic and zero-point Energies -234.126919 Eh
Sum of electronic and thermal Energies -234.119460 Eh
Sum of electronic and thermal Enthalpies -234.118516 Eh
Sum of electronic and thermal Free Energies -234.157754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6280 0.4939 0.0000 0.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0347 -35.4121 -41.4068 0.4574 0.0004 0.0002

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