GENERAL INFO

Title: 000247600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12
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: -463.791041605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4506 -0.2080 -0.2122 0.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1901 -66.6065 -73.3091 -0.5427 3.1132 2.5222

JOB |

Energies

Energy Value Units
SCF Done: -463.791040826 Eh
Zero-point correction 0.198301 Eh
Thermal correction to Energy 0.208606 Eh
Thermal correction to Enthalpy 0.209550 Eh
Thermal correction to Gibbs Free Energy 0.161892 Eh
Sum of electronic and zero-point Energies -463.592740 Eh
Sum of electronic and thermal Energies -463.582435 Eh
Sum of electronic and thermal Enthalpies -463.581490 Eh
Sum of electronic and thermal Free Energies -463.629149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4515 -0.2079 -0.2104 0.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2677 -66.5717 -73.3436 -0.5440 3.1110 2.4604

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