GENERAL INFO

Title: 000237533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -847.474387657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9371 -2.2972 3.5294 4.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2006 -103.9468 -120.1418 1.0612 0.6875 -3.2410

JOB |

Energies

Energy Value Units
SCF Done: -847.474406362 Eh
Zero-point correction 0.343899 Eh
Thermal correction to Energy 0.364590 Eh
Thermal correction to Enthalpy 0.365534 Eh
Thermal correction to Gibbs Free Energy 0.291209 Eh
Sum of electronic and zero-point Energies -847.130508 Eh
Sum of electronic and thermal Energies -847.109816 Eh
Sum of electronic and thermal Enthalpies -847.108872 Eh
Sum of electronic and thermal Free Energies -847.183197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0195 0.9594 -3.3834 4.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5468 -105.2997 -120.8368 0.2816 -0.3444 -3.2595

Report data Creative Commons License
This HTML file Creative Commons License