GENERAL INFO

Title: prod8dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C16H11
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -615.754097503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9946 -4.3641 -0.1468 4.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7448 -6.2788 -83.5137 5.5447 -0.7723 -0.8081

JOB |

Energies

Energy Value Units
SCF Done: -615.754097503 Eh
Zero-point correction 0.214109 Eh
Thermal correction to Energy 0.227359 Eh
Thermal correction to Enthalpy 0.228303 Eh
Thermal correction to Gibbs Free Energy 0.172223 Eh
Sum of electronic and zero-point Energies -615.539989 Eh
Sum of electronic and thermal Energies -615.526738 Eh
Sum of electronic and thermal Enthalpies -615.525794 Eh
Sum of electronic and thermal Free Energies -615.581874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9946 -4.3641 -0.1468 4.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7448 -6.2788 -83.5137 5.5447 -0.7723 -0.8081

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