GENERAL INFO

Title: 000015349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -611.956510515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5447 -2.6414 -0.0996 2.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7566 -75.0239 -81.5524 -3.2038 0.2902 0.2236

JOB |

Energies

Energy Value Units
SCF Done: -611.956490543 Eh
Zero-point correction 0.176422 Eh
Thermal correction to Energy 0.188940 Eh
Thermal correction to Enthalpy 0.189884 Eh
Thermal correction to Gibbs Free Energy 0.135291 Eh
Sum of electronic and zero-point Energies -611.780069 Eh
Sum of electronic and thermal Energies -611.767550 Eh
Sum of electronic and thermal Enthalpies -611.766606 Eh
Sum of electronic and thermal Free Energies -611.821200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4391 -2.0200 -1.7348 2.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5566 -77.9662 -79.6859 2.7735 -0.2630 2.5017

Report data Creative Commons License
This HTML file Creative Commons License