GENERAL INFO

Title: 000071941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 4
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: -844.086964322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7842 -2.2891 -2.0619 6.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7039 -102.2132 -110.2411 4.0420 -1.4852 -3.3006

JOB |

Energies

Energy Value Units
SCF Done: -844.086966830 Eh
Zero-point correction 0.291320 Eh
Thermal correction to Energy 0.310852 Eh
Thermal correction to Enthalpy 0.311796 Eh
Thermal correction to Gibbs Free Energy 0.241082 Eh
Sum of electronic and zero-point Energies -843.795647 Eh
Sum of electronic and thermal Energies -843.776115 Eh
Sum of electronic and thermal Enthalpies -843.775170 Eh
Sum of electronic and thermal Free Energies -843.845885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8652 -2.4492 1.5957 6.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8961 -102.6369 -110.1264 -4.2349 -0.9183 3.8254

Report data Creative Commons License
This HTML file Creative Commons License