GENERAL INFO

Title: prod1dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C15H13
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: -578.953666158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9043 -5.1897 -0.1060 5.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2990 -13.1261 -79.0768 3.5928 -0.7916 -1.2421

JOB |

Energies

Energy Value Units
SCF Done: -578.953666158 Eh
Zero-point correction 0.232472 Eh
Thermal correction to Energy 0.245505 Eh
Thermal correction to Enthalpy 0.246449 Eh
Thermal correction to Gibbs Free Energy 0.190631 Eh
Sum of electronic and zero-point Energies -578.721194 Eh
Sum of electronic and thermal Energies -578.708161 Eh
Sum of electronic and thermal Enthalpies -578.707217 Eh
Sum of electronic and thermal Free Energies -578.763035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9043 -5.1897 -0.1060 5.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2990 -13.1261 -79.0768 3.5928 -0.7916 -1.2421

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