GENERAL INFO

Title: /functional_selection geo_opt_wb97xd_3f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311897
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C30H19NO2
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1359.57896229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9353 1.7018 0.0175 7.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6783 -166.8404 -187.2689 -8.7754 1.8988 -4.7522

JOB |

Energies

Energy Value Units
SCF Done: -1359.57896229 Eh
Zero-point correction 0.406345 Eh
Thermal correction to Energy 0.431263 Eh
Thermal correction to Enthalpy 0.432207 Eh
Thermal correction to Gibbs Free Energy 0.349126 Eh
Sum of electronic and zero-point Energies -1359.172618 Eh
Sum of electronic and thermal Energies -1359.147699 Eh
Sum of electronic and thermal Enthalpies -1359.146755 Eh
Sum of electronic and thermal Free Energies -1359.229836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9353 1.7018 0.0175 7.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6783 -166.8404 -187.2689 -8.7754 1.8988 -4.7522

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