GENERAL INFO

Title: 000190606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 5
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: -919.242278557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0687 -4.3579 -0.0792 6.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0199 -110.4389 -122.1100 17.8941 0.5869 6.0563

JOB |

Energies

Energy Value Units
SCF Done: -919.242232498 Eh
Zero-point correction 0.297338 Eh
Thermal correction to Energy 0.315920 Eh
Thermal correction to Enthalpy 0.316864 Eh
Thermal correction to Gibbs Free Energy 0.252309 Eh
Sum of electronic and zero-point Energies -918.944894 Eh
Sum of electronic and thermal Energies -918.926313 Eh
Sum of electronic and thermal Enthalpies -918.925368 Eh
Sum of electronic and thermal Free Energies -918.989924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9429 4.5013 -0.0564 6.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5406 -110.3262 -122.8142 17.1169 1.9546 -4.0718

Report data Creative Commons License
This HTML file Creative Commons License