GENERAL INFO

Title: prod12dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C17H15
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: -656.327704187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1931 -4.1512 0.3947 4.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5914 -14.6668 -90.2216 3.4880 -0.0635 -2.8763

JOB |

Energies

Energy Value Units
SCF Done: -656.327704187 Eh
Zero-point correction 0.268422 Eh
Thermal correction to Energy 0.282598 Eh
Thermal correction to Enthalpy 0.283542 Eh
Thermal correction to Gibbs Free Energy 0.225414 Eh
Sum of electronic and zero-point Energies -656.059283 Eh
Sum of electronic and thermal Energies -656.045106 Eh
Sum of electronic and thermal Enthalpies -656.044162 Eh
Sum of electronic and thermal Free Energies -656.102290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1931 -4.1512 0.3947 4.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5914 -14.6668 -90.2216 3.4880 -0.0635 -2.8763

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