GENERAL INFO

Title: 000008657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14
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: -388.919315154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6750 -0.0001 0.0000 0.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5148 -57.6347 -64.6784 -0.0001 -0.0007 -2.9172

JOB |

Energies

Energy Value Units
SCF Done: -388.919320216 Eh
Zero-point correction 0.209570 Eh
Thermal correction to Energy 0.219923 Eh
Thermal correction to Enthalpy 0.220867 Eh
Thermal correction to Gibbs Free Energy 0.173658 Eh
Sum of electronic and zero-point Energies -388.709750 Eh
Sum of electronic and thermal Energies -388.699397 Eh
Sum of electronic and thermal Enthalpies -388.698453 Eh
Sum of electronic and thermal Free Energies -388.745663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6751 0.0000 0.0000 0.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7013 -57.7311 -64.5816 0.0000 0.0001 -3.0302

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