GENERAL INFO

Title: hbtp_ox_p_opt
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4779
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas, Albert
Formula: C42H24O
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: -1688.45806394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6714 1.6151 2.0546 2.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9187 -225.1086 -244.0556 1.1455 2.0538 -4.7560

JOB |

Energies

Energy Value Units
SCF Done: -1688.45806394 Eh
Zero-point correction 0.533073 Eh
Thermal correction to Energy 0.562368 Eh
Thermal correction to Enthalpy 0.563312 Eh
Thermal correction to Gibbs Free Energy 0.473746 Eh
Sum of electronic and zero-point Energies -1687.924991 Eh
Sum of electronic and thermal Energies -1687.895696 Eh
Sum of electronic and thermal Enthalpies -1687.894752 Eh
Sum of electronic and thermal Free Energies -1687.984318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6714 1.6151 2.0546 2.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9186 -225.1086 -244.0555 1.1455 2.0538 -4.7559

Report data Creative Commons License
This HTML file Creative Commons License