GENERAL INFO

Title: prod10dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338214
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: -578.948875638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9293 -4.4538 -0.4237 4.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7238 -20.8202 -76.9166 4.0408 0.0117 2.2052

JOB |

Energies

Energy Value Units
SCF Done: -578.948875638 Eh
Zero-point correction 0.232726 Eh
Thermal correction to Energy 0.245648 Eh
Thermal correction to Enthalpy 0.246593 Eh
Thermal correction to Gibbs Free Energy 0.191585 Eh
Sum of electronic and zero-point Energies -578.716149 Eh
Sum of electronic and thermal Energies -578.703227 Eh
Sum of electronic and thermal Enthalpies -578.702283 Eh
Sum of electronic and thermal Free Energies -578.757291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9293 -4.4538 -0.4237 4.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7238 -20.8202 -76.9166 4.0408 0.0117 2.2052

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