GENERAL INFO

Title: 000069824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49677
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: -844.054801464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0200 -0.2260 -2.8364 2.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8602 -113.8628 -111.7137 0.1504 -0.0892 0.0851

JOB |

Energies

Energy Value Units
SCF Done: -844.054793963 Eh
Zero-point correction 0.286305 Eh
Thermal correction to Energy 0.306968 Eh
Thermal correction to Enthalpy 0.307912 Eh
Thermal correction to Gibbs Free Energy 0.230113 Eh
Sum of electronic and zero-point Energies -843.768489 Eh
Sum of electronic and thermal Energies -843.747826 Eh
Sum of electronic and thermal Enthalpies -843.746882 Eh
Sum of electronic and thermal Free Energies -843.824681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0121 -2.8454 0.0193 2.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9172 -111.2857 -113.8034 -0.0519 -1.4955 -0.0891

Report data Creative Commons License
This HTML file Creative Commons License