GENERAL INFO

Title: 000142192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76578
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: -387.590105917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4542 -0.0001 0.0000 0.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6928 -56.9634 -59.3511 -0.0003 -0.0005 0.5455

JOB |

Energies

Energy Value Units
SCF Done: -387.590104713 Eh
Zero-point correction 0.186871 Eh
Thermal correction to Energy 0.195095 Eh
Thermal correction to Enthalpy 0.196039 Eh
Thermal correction to Gibbs Free Energy 0.154508 Eh
Sum of electronic and zero-point Energies -387.403234 Eh
Sum of electronic and thermal Energies -387.395010 Eh
Sum of electronic and thermal Enthalpies -387.394066 Eh
Sum of electronic and thermal Free Energies -387.435597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4541 0.0000 0.0000 0.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7837 -56.9315 -59.3833 0.0004 0.0003 0.4687

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