GENERAL INFO

Title: 000143378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -463.798255503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9593 0.2432 -0.0006 1.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4113 -61.5586 -76.8870 0.0688 0.0009 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -463.798189339 Eh
Zero-point correction 0.197610 Eh
Thermal correction to Energy 0.208499 Eh
Thermal correction to Enthalpy 0.209443 Eh
Thermal correction to Gibbs Free Energy 0.160704 Eh
Sum of electronic and zero-point Energies -463.600580 Eh
Sum of electronic and thermal Energies -463.589691 Eh
Sum of electronic and thermal Enthalpies -463.588747 Eh
Sum of electronic and thermal Free Energies -463.637486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9691 0.1441 0.0006 1.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8058 -61.5606 -76.8866 0.0562 0.0010 0.0012

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