GENERAL INFO

Title: 000078280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53232
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: -652.410998598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0920 -2.7201 0.0941 2.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5639 -81.8639 -84.5104 -7.0915 0.4693 -0.0905

JOB |

Energies

Energy Value Units
SCF Done: -652.410977629 Eh
Zero-point correction 0.227451 Eh
Thermal correction to Energy 0.241621 Eh
Thermal correction to Enthalpy 0.242566 Eh
Thermal correction to Gibbs Free Energy 0.183910 Eh
Sum of electronic and zero-point Energies -652.183527 Eh
Sum of electronic and thermal Energies -652.169356 Eh
Sum of electronic and thermal Enthalpies -652.168412 Eh
Sum of electronic and thermal Free Energies -652.227067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0389 -2.7161 0.1955 2.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2972 -82.3142 -84.5115 -6.8975 0.5918 -0.1038

Report data Creative Commons License
This HTML file Creative Commons License