GENERAL INFO

Title: /functional_selection geo_opt_wb97xd_3j
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311895
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C38H24
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: -1462.24978734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0659 -0.2556 0.0372 1.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8172 -192.4104 -223.1798 2.9147 -0.9551 4.4816

JOB |

Energies

Energy Value Units
SCF Done: -1462.24978734 Eh
Zero-point correction 0.494887 Eh
Thermal correction to Energy 0.524138 Eh
Thermal correction to Enthalpy 0.525082 Eh
Thermal correction to Gibbs Free Energy 0.430024 Eh
Sum of electronic and zero-point Energies -1461.754900 Eh
Sum of electronic and thermal Energies -1461.725649 Eh
Sum of electronic and thermal Enthalpies -1461.724705 Eh
Sum of electronic and thermal Free Energies -1461.819763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0659 -0.2556 0.0372 1.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8172 -192.4104 -223.1798 2.9147 -0.9551 4.4816

Report data Creative Commons License
This HTML file Creative Commons License