GENERAL INFO

Title: 000011874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 5
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: -645.707290815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6762 -3.4358 -0.1994 5.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0186 -62.9122 -70.9677 -2.8787 0.1163 0.0305

JOB |

Energies

Energy Value Units
SCF Done: -645.707288104 Eh
Zero-point correction 0.123122 Eh
Thermal correction to Energy 0.134109 Eh
Thermal correction to Enthalpy 0.135053 Eh
Thermal correction to Gibbs Free Energy 0.086503 Eh
Sum of electronic and zero-point Energies -645.584166 Eh
Sum of electronic and thermal Energies -645.573179 Eh
Sum of electronic and thermal Enthalpies -645.572235 Eh
Sum of electronic and thermal Free Energies -645.620785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5644 -3.5885 0.0104 5.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9073 -62.9504 -70.9648 -2.5857 -0.0415 -0.0259

Report data Creative Commons License
This HTML file Creative Commons License