GENERAL INFO

Title: 000044005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -311.583640602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5574 0.5563 0.0000 0.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6039 -46.9436 -51.7204 0.0079 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -311.583641160 Eh
Zero-point correction 0.173989 Eh
Thermal correction to Energy 0.182927 Eh
Thermal correction to Enthalpy 0.183871 Eh
Thermal correction to Gibbs Free Energy 0.140365 Eh
Sum of electronic and zero-point Energies -311.409652 Eh
Sum of electronic and thermal Energies -311.400715 Eh
Sum of electronic and thermal Enthalpies -311.399770 Eh
Sum of electronic and thermal Free Energies -311.443277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5513 0.5624 0.0000 0.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5948 -46.9843 -51.7204 0.0072 -0.0001 0.0000

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