GENERAL INFO

Title: 000013033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10332
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: -387.692303266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0215 0.1596 0.0409 0.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9462 -54.7617 -64.7316 0.2942 3.1617 1.0978

JOB |

Energies

Energy Value Units
SCF Done: -387.692316330 Eh
Zero-point correction 0.186783 Eh
Thermal correction to Energy 0.196446 Eh
Thermal correction to Enthalpy 0.197390 Eh
Thermal correction to Gibbs Free Energy 0.150578 Eh
Sum of electronic and zero-point Energies -387.505533 Eh
Sum of electronic and thermal Energies -387.495870 Eh
Sum of electronic and thermal Enthalpies -387.494926 Eh
Sum of electronic and thermal Free Energies -387.541738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0221 -0.1609 0.0348 0.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8972 -54.6857 -64.8504 0.3881 -3.0865 -0.7191

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