GENERAL INFO

Title: 000149299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84169
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: -617.276463435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2187 -0.0477 -0.0002 0.2238

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4518 -80.7648 -101.0122 -1.7572 0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -617.276440517 Eh
Zero-point correction 0.246770 Eh
Thermal correction to Energy 0.258487 Eh
Thermal correction to Enthalpy 0.259432 Eh
Thermal correction to Gibbs Free Energy 0.209889 Eh
Sum of electronic and zero-point Energies -617.029671 Eh
Sum of electronic and thermal Energies -617.017953 Eh
Sum of electronic and thermal Enthalpies -617.017009 Eh
Sum of electronic and thermal Free Energies -617.066552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2132 -0.0695 0.0002 0.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0869 -81.1375 -101.0117 1.8941 0.0000 0.0005

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