GENERAL INFO

Title: /functional_selection geo_opt_wb97xd_3b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311898
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C31H22O
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: -1269.59997363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0365 -1.0557 -0.0313 1.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7425 -163.3363 -186.1046 11.6465 1.7539 -4.7873

JOB |

Energies

Energy Value Units
SCF Done: -1269.59997363 Eh
Zero-point correction 0.436358 Eh
Thermal correction to Energy 0.461296 Eh
Thermal correction to Enthalpy 0.462241 Eh
Thermal correction to Gibbs Free Energy 0.379943 Eh
Sum of electronic and zero-point Energies -1269.163616 Eh
Sum of electronic and thermal Energies -1269.138677 Eh
Sum of electronic and thermal Enthalpies -1269.137733 Eh
Sum of electronic and thermal Free Energies -1269.220031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0365 -1.0557 -0.0313 1.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7425 -163.3363 -186.1045 11.6465 1.7539 -4.7873

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