GENERAL INFO

Title: 000144818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79773
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: -388.835085297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0682 0.0001 0.0001 0.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8103 -62.0877 -61.7956 0.0002 -0.0001 -2.5517

JOB |

Energies

Energy Value Units
SCF Done: -388.835098446 Eh
Zero-point correction 0.210037 Eh
Thermal correction to Energy 0.219156 Eh
Thermal correction to Enthalpy 0.220101 Eh
Thermal correction to Gibbs Free Energy 0.176187 Eh
Sum of electronic and zero-point Energies -388.625062 Eh
Sum of electronic and thermal Energies -388.615942 Eh
Sum of electronic and thermal Enthalpies -388.614998 Eh
Sum of electronic and thermal Free Energies -388.658912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0683 0.0001 -0.0001 0.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8096 -61.9099 -61.9733 0.0001 -0.0003 2.5558

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