GENERAL INFO

Title: 000248962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3
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: -652.415408713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0153 2.6776 -0.4858 2.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9378 -84.4012 -84.9845 -7.6128 1.8474 -0.5271

JOB |

Energies

Energy Value Units
SCF Done: -652.415396009 Eh
Zero-point correction 0.226571 Eh
Thermal correction to Energy 0.241263 Eh
Thermal correction to Enthalpy 0.242207 Eh
Thermal correction to Gibbs Free Energy 0.181147 Eh
Sum of electronic and zero-point Energies -652.188825 Eh
Sum of electronic and thermal Energies -652.174133 Eh
Sum of electronic and thermal Enthalpies -652.173189 Eh
Sum of electronic and thermal Free Energies -652.234249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 -2.7213 0.0342 2.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8691 -84.4060 -85.1736 -7.4046 0.1006 0.3130

Report data Creative Commons License
This HTML file Creative Commons License