GENERAL INFO

Title: 000142798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76091
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: -311.538158534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.2254 0.0000 0.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9734 -49.5852 -47.4138 -0.0001 1.6266 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -311.538157999 Eh
Zero-point correction 0.177719 Eh
Thermal correction to Energy 0.184511 Eh
Thermal correction to Enthalpy 0.185455 Eh
Thermal correction to Gibbs Free Energy 0.147214 Eh
Sum of electronic and zero-point Energies -311.360439 Eh
Sum of electronic and thermal Energies -311.353647 Eh
Sum of electronic and thermal Enthalpies -311.352703 Eh
Sum of electronic and thermal Free Energies -311.390944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.2254 0.0000 0.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9676 -49.5989 -47.4196 0.0000 -1.6312 -0.0002

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