GENERAL INFO

Title: 000144701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12
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: -387.638272733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3664 0.0000 -0.0781 0.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0879 -57.3738 -58.5580 0.0003 0.8906 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -387.638321938 Eh
Zero-point correction 0.189973 Eh
Thermal correction to Energy 0.196815 Eh
Thermal correction to Enthalpy 0.197759 Eh
Thermal correction to Gibbs Free Energy 0.158990 Eh
Sum of electronic and zero-point Energies -387.448349 Eh
Sum of electronic and thermal Energies -387.441507 Eh
Sum of electronic and thermal Enthalpies -387.440563 Eh
Sum of electronic and thermal Free Energies -387.479332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3625 0.0000 0.0930 0.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1956 -57.3735 -58.4876 -0.0003 0.7786 0.0001

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