GENERAL INFO

Title: 000142064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72893
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: -387.617757623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0016 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6576 -54.6977 -63.1404 0.0000 0.0006 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -387.617757622 Eh
Zero-point correction 0.185960 Eh
Thermal correction to Energy 0.194762 Eh
Thermal correction to Enthalpy 0.195706 Eh
Thermal correction to Gibbs Free Energy 0.152613 Eh
Sum of electronic and zero-point Energies -387.431797 Eh
Sum of electronic and thermal Energies -387.422996 Eh
Sum of electronic and thermal Enthalpies -387.422051 Eh
Sum of electronic and thermal Free Energies -387.465144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0016 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6576 -54.6977 -63.1404 0.0000 -0.0006 0.0004

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