GENERAL INFO

Title: 000013256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -578.021211114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0793 -0.3888 0.0000 0.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0491 -74.7811 -94.8856 -0.5282 -0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -578.021215623 Eh
Zero-point correction 0.219370 Eh
Thermal correction to Energy 0.230410 Eh
Thermal correction to Enthalpy 0.231354 Eh
Thermal correction to Gibbs Free Energy 0.181951 Eh
Sum of electronic and zero-point Energies -577.801845 Eh
Sum of electronic and thermal Energies -577.790806 Eh
Sum of electronic and thermal Enthalpies -577.789862 Eh
Sum of electronic and thermal Free Energies -577.839265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0878 0.3870 0.0000 0.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0270 -74.8514 -94.8857 0.5457 0.0002 -0.0004

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