GENERAL INFO

Title: 000138864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71739
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: -387.687708089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1705 -0.0008 0.0376 0.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9386 -56.2805 -62.9674 0.0047 -2.5437 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -387.687708553 Eh
Zero-point correction 0.186663 Eh
Thermal correction to Energy 0.195448 Eh
Thermal correction to Enthalpy 0.196393 Eh
Thermal correction to Gibbs Free Energy 0.151506 Eh
Sum of electronic and zero-point Energies -387.501045 Eh
Sum of electronic and thermal Energies -387.492260 Eh
Sum of electronic and thermal Enthalpies -387.491316 Eh
Sum of electronic and thermal Free Energies -387.536203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1706 -0.0008 0.0374 0.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9323 -56.2805 -62.9740 0.0046 -2.5312 -0.0016

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