GENERAL INFO

Title: 000284612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O4
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: -920.247479471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7198 -2.3787 -2.1275 3.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3625 -107.9657 -120.7048 -5.9073 -7.3179 -5.2184

JOB |

Energies

Energy Value Units
SCF Done: -920.247501333 Eh
Zero-point correction 0.305808 Eh
Thermal correction to Energy 0.325280 Eh
Thermal correction to Enthalpy 0.326225 Eh
Thermal correction to Gibbs Free Energy 0.256790 Eh
Sum of electronic and zero-point Energies -919.941693 Eh
Sum of electronic and thermal Energies -919.922221 Eh
Sum of electronic and thermal Enthalpies -919.921277 Eh
Sum of electronic and thermal Free Energies -919.990711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2702 2.7389 -2.0056 3.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2889 -109.7972 -120.6786 -3.9692 5.5926 7.1157

Report data Creative Commons License
This HTML file Creative Commons License