GENERAL INFO

Title: 000266799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O3
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: -611.963219671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4040 4.8943 -0.1357 5.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1253 -60.8449 -76.8693 -8.9052 -0.7988 1.5220

JOB |

Energies

Energy Value Units
SCF Done: -611.963241264 Eh
Zero-point correction 0.176901 Eh
Thermal correction to Energy 0.188661 Eh
Thermal correction to Enthalpy 0.189605 Eh
Thermal correction to Gibbs Free Energy 0.139541 Eh
Sum of electronic and zero-point Energies -611.786340 Eh
Sum of electronic and thermal Energies -611.774580 Eh
Sum of electronic and thermal Enthalpies -611.773636 Eh
Sum of electronic and thermal Free Energies -611.823700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5971 5.3671 -0.0744 5.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1382 -63.8517 -76.8617 -11.4812 -1.1558 1.2813

Report data Creative Commons License
This HTML file Creative Commons License