GENERAL INFO

Title: 000258609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O3
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: -573.888153830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5634 -0.9837 -0.1623 2.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0204 -71.3349 -73.2650 -4.2303 -0.5159 0.4791

JOB |

Energies

Energy Value Units
SCF Done: -573.888142591 Eh
Zero-point correction 0.170762 Eh
Thermal correction to Energy 0.182389 Eh
Thermal correction to Enthalpy 0.183333 Eh
Thermal correction to Gibbs Free Energy 0.131960 Eh
Sum of electronic and zero-point Energies -573.717381 Eh
Sum of electronic and thermal Energies -573.705754 Eh
Sum of electronic and thermal Enthalpies -573.704809 Eh
Sum of electronic and thermal Free Energies -573.756183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5276 1.0760 -0.1370 2.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3534 -71.7744 -73.2662 -3.7082 0.9230 -0.4225

Report data Creative Commons License
This HTML file Creative Commons License