GENERAL INFO

Title: 000020240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 3
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: -652.423300684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8446 0.7756 0.0978 1.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8097 -88.4400 -85.4476 -9.9163 -2.6048 0.3869

JOB |

Energies

Energy Value Units
SCF Done: -652.423299499 Eh
Zero-point correction 0.226759 Eh
Thermal correction to Energy 0.241105 Eh
Thermal correction to Enthalpy 0.242049 Eh
Thermal correction to Gibbs Free Energy 0.184529 Eh
Sum of electronic and zero-point Energies -652.196541 Eh
Sum of electronic and thermal Energies -652.182195 Eh
Sum of electronic and thermal Enthalpies -652.181251 Eh
Sum of electronic and thermal Free Energies -652.238770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8398 -0.7817 -0.0899 1.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4521 -88.6408 -85.4161 9.6204 2.8384 0.3995

Report data Creative Commons License
This HTML file Creative Commons License