GENERAL INFO

Title: 000144902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10
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: -462.569628113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0752 0.0129 -0.3345 0.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9204 -63.5325 -73.2047 -0.0662 -0.8095 -0.1645

JOB |

Energies

Energy Value Units
SCF Done: -462.569677938 Eh
Zero-point correction 0.177089 Eh
Thermal correction to Energy 0.185745 Eh
Thermal correction to Enthalpy 0.186689 Eh
Thermal correction to Gibbs Free Energy 0.144162 Eh
Sum of electronic and zero-point Energies -462.392589 Eh
Sum of electronic and thermal Energies -462.383933 Eh
Sum of electronic and thermal Enthalpies -462.382989 Eh
Sum of electronic and thermal Free Energies -462.425516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0872 -0.0020 -0.3328 0.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8843 -63.5211 -73.2492 0.0023 0.5265 0.0021

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