GENERAL INFO

Title: 000007366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4483
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: -388.914998822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4888 0.0048 0.0000 0.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3015 -57.5118 -65.8066 -0.0418 0.0002 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -388.914998444 Eh
Zero-point correction 0.208916 Eh
Thermal correction to Energy 0.219023 Eh
Thermal correction to Enthalpy 0.219967 Eh
Thermal correction to Gibbs Free Energy 0.174033 Eh
Sum of electronic and zero-point Energies -388.706082 Eh
Sum of electronic and thermal Energies -388.695975 Eh
Sum of electronic and thermal Enthalpies -388.695031 Eh
Sum of electronic and thermal Free Energies -388.740965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4888 -0.0041 0.0000 0.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4476 -57.5117 -65.8066 -0.0419 0.0001 0.0000

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