GENERAL INFO

Title: L_acc_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216092
Program: Gaussian 16 ES64L-G16RevA.03
Author: Laconsay, Croix
Formula: C11H12O
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95
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: -501.850212812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4700 0.4648 0.2703 1.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1972 -69.2900 -72.7805 0.5158 0.5104 -1.4244

JOB |

Energies

Energy Value Units
SCF Done: -501.850212812 Eh
Zero-point correction 0.201492 Eh
Thermal correction to Energy 0.212221 Eh
Thermal correction to Enthalpy 0.213165 Eh
Thermal correction to Gibbs Free Energy 0.165527 Eh
Sum of electronic and zero-point Energies -501.648721 Eh
Sum of electronic and thermal Energies -501.637992 Eh
Sum of electronic and thermal Enthalpies -501.637048 Eh
Sum of electronic and thermal Free Energies -501.684686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4700 0.4648 0.2703 1.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1973 -69.2900 -72.7805 0.5158 0.5104 -1.4244

Report data Creative Commons License
This HTML file Creative Commons License