GENERAL INFO

Title: 000007734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4146
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: -388.921348223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.1761 0.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5342 -57.1065 -65.8328 0.0000 0.0005 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -388.921348223 Eh
Zero-point correction 0.209132 Eh
Thermal correction to Energy 0.219770 Eh
Thermal correction to Enthalpy 0.220714 Eh
Thermal correction to Gibbs Free Energy 0.170996 Eh
Sum of electronic and zero-point Energies -388.712216 Eh
Sum of electronic and thermal Energies -388.701578 Eh
Sum of electronic and thermal Enthalpies -388.700634 Eh
Sum of electronic and thermal Free Energies -388.750352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.1761 0.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5342 -57.1065 -65.8501 0.0000 0.0005 0.0036

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