GENERAL INFO

Title: 000012566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -501.890800515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5336 -0.0400 -0.0450 0.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3776 -75.1137 -75.0239 -0.1719 -0.1881 0.3201

JOB |

Energies

Energy Value Units
SCF Done: -501.890762036 Eh
Zero-point correction 0.204678 Eh
Thermal correction to Energy 0.215043 Eh
Thermal correction to Enthalpy 0.215987 Eh
Thermal correction to Gibbs Free Energy 0.167137 Eh
Sum of electronic and zero-point Energies -501.686084 Eh
Sum of electronic and thermal Energies -501.675719 Eh
Sum of electronic and thermal Enthalpies -501.674775 Eh
Sum of electronic and thermal Free Energies -501.723625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5337 0.0585 -0.0163 0.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4525 -74.7888 -75.3502 0.2501 -0.0734 -0.1613

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