GENERAL INFO

Title: 000117704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 4
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: -570.532475973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5841 -2.7294 0.0703 3.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8609 -72.7991 -62.6292 9.7523 -0.3339 0.2559

JOB |

Energies

Energy Value Units
SCF Done: -570.532471109 Eh
Zero-point correction 0.118278 Eh
Thermal correction to Energy 0.128523 Eh
Thermal correction to Enthalpy 0.129467 Eh
Thermal correction to Gibbs Free Energy 0.081370 Eh
Sum of electronic and zero-point Energies -570.414193 Eh
Sum of electronic and thermal Energies -570.403948 Eh
Sum of electronic and thermal Enthalpies -570.403004 Eh
Sum of electronic and thermal Free Energies -570.451102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6071 -2.7168 -0.0027 3.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4405 -72.7704 -62.6239 -9.7784 0.0076 -0.0119

Report data Creative Commons License
This HTML file Creative Commons License