GENERAL INFO

Title: 000016934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14
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: -731.452655377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -0.6052 -0.0115 0.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3769 -94.2753 -117.4968 0.7136 1.6055 -0.5282

JOB |

Energies

Energy Value Units
SCF Done: -731.452636569 Eh
Zero-point correction 0.265097 Eh
Thermal correction to Energy 0.278910 Eh
Thermal correction to Enthalpy 0.279854 Eh
Thermal correction to Gibbs Free Energy 0.225258 Eh
Sum of electronic and zero-point Energies -731.187539 Eh
Sum of electronic and thermal Energies -731.173727 Eh
Sum of electronic and thermal Enthalpies -731.172783 Eh
Sum of electronic and thermal Free Energies -731.227378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0284 0.6046 0.0107 0.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3012 -94.3796 -117.5088 -0.7457 -1.4864 -0.6138

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