GENERAL INFO

Title: 000082916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52073
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: -311.553389210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1214 0.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8275 -47.6892 -50.0627 -2.7749 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -311.553338770 Eh
Zero-point correction 0.176735 Eh
Thermal correction to Energy 0.184361 Eh
Thermal correction to Enthalpy 0.185305 Eh
Thermal correction to Gibbs Free Energy 0.144956 Eh
Sum of electronic and zero-point Energies -311.376604 Eh
Sum of electronic and thermal Energies -311.368978 Eh
Sum of electronic and thermal Enthalpies -311.368033 Eh
Sum of electronic and thermal Free Energies -311.408383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1217 0.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8194 -49.6992 -50.0692 1.9855 0.0000 0.0000

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