GENERAL INFO

Title: 000013213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10196
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: -387.727458912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7322 0.0000 0.2221 0.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4026 -55.6382 -63.0904 0.0003 -2.0320 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -387.727459551 Eh
Zero-point correction 0.189019 Eh
Thermal correction to Energy 0.197448 Eh
Thermal correction to Enthalpy 0.198392 Eh
Thermal correction to Gibbs Free Energy 0.155987 Eh
Sum of electronic and zero-point Energies -387.538440 Eh
Sum of electronic and thermal Energies -387.530012 Eh
Sum of electronic and thermal Enthalpies -387.529067 Eh
Sum of electronic and thermal Free Energies -387.571473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7307 0.0000 -0.2270 0.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5920 -55.6382 -63.0542 0.0000 2.0654 0.0000

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