GENERAL INFO

Title: 000230196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141010
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: -652.400438934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7600 -2.3274 -0.9431 3.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8498 -83.3286 -82.2193 -3.1872 -4.4233 -0.6720

JOB |

Energies

Energy Value Units
SCF Done: -652.400398776 Eh
Zero-point correction 0.226604 Eh
Thermal correction to Energy 0.241503 Eh
Thermal correction to Enthalpy 0.242447 Eh
Thermal correction to Gibbs Free Energy 0.181850 Eh
Sum of electronic and zero-point Energies -652.173795 Eh
Sum of electronic and thermal Energies -652.158896 Eh
Sum of electronic and thermal Enthalpies -652.157952 Eh
Sum of electronic and thermal Free Energies -652.218549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7798 -1.6403 1.8833 3.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1950 -83.1169 -83.0663 0.7190 -5.2909 1.2562

Report data Creative Commons License
This HTML file Creative Commons License