GENERAL INFO

Title: 000234226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O3
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: -572.707298110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6786 2.3876 -3.4141 6.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3746 -62.8437 -73.3333 7.6359 -8.9208 -1.1770

JOB |

Energies

Energy Value Units
SCF Done: -572.707331265 Eh
Zero-point correction 0.151233 Eh
Thermal correction to Energy 0.160871 Eh
Thermal correction to Enthalpy 0.161815 Eh
Thermal correction to Gibbs Free Energy 0.114755 Eh
Sum of electronic and zero-point Energies -572.556098 Eh
Sum of electronic and thermal Energies -572.546461 Eh
Sum of electronic and thermal Enthalpies -572.545517 Eh
Sum of electronic and thermal Free Energies -572.592576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6958 -2.9142 2.9505 6.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6123 -62.2954 -73.8787 -8.5735 7.1878 1.0508

Report data Creative Commons License
This HTML file Creative Commons License