GENERAL INFO

Title: 000156511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -841.706200931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5327 10.5433 0.2210 11.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1490 -121.5236 -105.9989 -2.3808 0.1721 -0.0405

JOB |

Energies

Energy Value Units
SCF Done: -841.706187535 Eh
Zero-point correction 0.246870 Eh
Thermal correction to Energy 0.264369 Eh
Thermal correction to Enthalpy 0.265314 Eh
Thermal correction to Gibbs Free Energy 0.202025 Eh
Sum of electronic and zero-point Energies -841.459317 Eh
Sum of electronic and thermal Energies -841.441818 Eh
Sum of electronic and thermal Enthalpies -841.440874 Eh
Sum of electronic and thermal Free Energies -841.504163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0981 -10.7142 -0.4050 11.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0341 -123.0429 -105.9758 1.1748 -0.7125 -0.1729

Report data Creative Commons License
This HTML file Creative Commons License