GENERAL INFO

Title: 000139829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74154
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: -311.557104910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 0.2531 -0.0959 0.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6849 -47.6966 -51.0675 -0.8769 0.2741 0.2257

JOB |

Energies

Energy Value Units
SCF Done: -311.557084008 Eh
Zero-point correction 0.176205 Eh
Thermal correction to Energy 0.183604 Eh
Thermal correction to Enthalpy 0.184548 Eh
Thermal correction to Gibbs Free Energy 0.144544 Eh
Sum of electronic and zero-point Energies -311.380879 Eh
Sum of electronic and thermal Energies -311.373480 Eh
Sum of electronic and thermal Enthalpies -311.372536 Eh
Sum of electronic and thermal Free Energies -311.412540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0133 -0.2494 0.1048 0.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6585 -47.7259 -51.0810 0.8896 -0.3027 0.1170

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