GENERAL INFO

Title: 000069105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -648.066272636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7818 -3.8255 0.7760 3.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0176 -75.8780 -74.8895 1.7761 -4.7663 -1.8401

JOB |

Energies

Energy Value Units
SCF Done: -648.066265642 Eh
Zero-point correction 0.164778 Eh
Thermal correction to Energy 0.178007 Eh
Thermal correction to Enthalpy 0.178951 Eh
Thermal correction to Gibbs Free Energy 0.123199 Eh
Sum of electronic and zero-point Energies -647.901487 Eh
Sum of electronic and thermal Energies -647.888259 Eh
Sum of electronic and thermal Enthalpies -647.887314 Eh
Sum of electronic and thermal Free Energies -647.943067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7409 -3.8917 -0.3932 3.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9733 -75.4778 -75.2572 -1.9451 -4.5531 1.9174

Report data Creative Commons License
This HTML file Creative Commons License