GENERAL INFO

Title: 000013076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -617.268247633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.0000 0.0001 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3959 -80.4097 -100.9921 0.0023 0.0002 -0.5206

JOB |

Energies

Energy Value Units
SCF Done: -617.268247632 Eh
Zero-point correction 0.245583 Eh
Thermal correction to Energy 0.257172 Eh
Thermal correction to Enthalpy 0.258116 Eh
Thermal correction to Gibbs Free Energy 0.208168 Eh
Sum of electronic and zero-point Energies -617.022665 Eh
Sum of electronic and thermal Energies -617.011076 Eh
Sum of electronic and thermal Enthalpies -617.010132 Eh
Sum of electronic and thermal Free Energies -617.060080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 0.0000 0.0001 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3959 -80.4097 -100.9921 0.0026 -0.0001 0.5206

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