GENERAL INFO

Title: 000066520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39363
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: -645.719494455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9389 -1.8516 0.1223 2.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1475 -66.1041 -70.8592 -6.4838 1.3801 -1.1365

JOB |

Energies

Energy Value Units
SCF Done: -645.719464531 Eh
Zero-point correction 0.123327 Eh
Thermal correction to Energy 0.133679 Eh
Thermal correction to Enthalpy 0.134623 Eh
Thermal correction to Gibbs Free Energy 0.087660 Eh
Sum of electronic and zero-point Energies -645.596137 Eh
Sum of electronic and thermal Energies -645.585786 Eh
Sum of electronic and thermal Enthalpies -645.584841 Eh
Sum of electronic and thermal Free Energies -645.631805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9629 1.8304 0.0082 2.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1396 -65.6070 -71.0879 -6.5720 -0.0071 0.0303

Report data Creative Commons License
This HTML file Creative Commons License