GENERAL INFO

Title: 000110389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89037
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: -387.636804886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1610 -52.4075 -69.3200 0.2471 0.0001 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -387.636806268 Eh
Zero-point correction 0.182022 Eh
Thermal correction to Energy 0.193163 Eh
Thermal correction to Enthalpy 0.194107 Eh
Thermal correction to Gibbs Free Energy 0.144902 Eh
Sum of electronic and zero-point Energies -387.454785 Eh
Sum of electronic and thermal Energies -387.443643 Eh
Sum of electronic and thermal Enthalpies -387.442699 Eh
Sum of electronic and thermal Free Energies -387.491905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1635 -52.4050 -69.3200 -0.2273 -0.0001 0.0023

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