GENERAL INFO

Title: benchmark_B3LYP_6-31Gd_reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327681
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -312.294329332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0042 -0.0000 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0315 -44.1195 -42.1306 -0.0002 0.0009 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -312.294329332 Eh
Zero-point correction 0.188056 Eh
Thermal correction to Energy 0.195519 Eh
Thermal correction to Enthalpy 0.196464 Eh
Thermal correction to Gibbs Free Energy 0.157124 Eh
Sum of electronic and zero-point Energies -312.106273 Eh
Sum of electronic and thermal Energies -312.098810 Eh
Sum of electronic and thermal Enthalpies -312.097866 Eh
Sum of electronic and thermal Free Energies -312.137205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0042 -0.0000 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0315 -44.1195 -42.1306 -0.0002 0.0009 0.0017

Report data Creative Commons License
This HTML file Creative Commons License