GENERAL INFO

Title: 000185633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 6
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: -720.815464092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3196 3.6830 -1.3161 5.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2249 -72.0830 -74.3005 19.3573 -4.2015 0.1966

JOB |

Energies

Energy Value Units
SCF Done: -720.815469860 Eh
Zero-point correction 0.124972 Eh
Thermal correction to Energy 0.138024 Eh
Thermal correction to Enthalpy 0.138969 Eh
Thermal correction to Gibbs Free Energy 0.083315 Eh
Sum of electronic and zero-point Energies -720.690497 Eh
Sum of electronic and thermal Energies -720.677445 Eh
Sum of electronic and thermal Enthalpies -720.676501 Eh
Sum of electronic and thermal Free Energies -720.732155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1073 4.1339 0.0021 5.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1896 -73.6428 -74.1317 18.6711 0.0140 0.0105

Report data Creative Commons License
This HTML file Creative Commons License