GENERAL INFO

Title: 000139056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71579
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: -311.557631623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1069 -0.4104 -0.0050 0.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4812 -47.2879 -50.9679 0.2712 -0.0126 0.4528

JOB |

Energies

Energy Value Units
SCF Done: -311.557631494 Eh
Zero-point correction 0.176579 Eh
Thermal correction to Energy 0.183933 Eh
Thermal correction to Enthalpy 0.184878 Eh
Thermal correction to Gibbs Free Energy 0.145322 Eh
Sum of electronic and zero-point Energies -311.381053 Eh
Sum of electronic and thermal Energies -311.373698 Eh
Sum of electronic and thermal Enthalpies -311.372754 Eh
Sum of electronic and thermal Free Energies -311.412310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1160 -0.4079 -0.0046 0.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4689 -47.3358 -50.9678 0.2936 -0.0101 0.4541

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