GENERAL INFO

Title: 000234556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8O4
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: -571.685468351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5444 0.0086 -1.0617 1.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3501 -65.2693 -65.8664 9.0372 -9.1316 3.6839

JOB |

Energies

Energy Value Units
SCF Done: -571.685454266 Eh
Zero-point correction 0.140787 Eh
Thermal correction to Energy 0.151780 Eh
Thermal correction to Enthalpy 0.152724 Eh
Thermal correction to Gibbs Free Energy 0.103521 Eh
Sum of electronic and zero-point Energies -571.544667 Eh
Sum of electronic and thermal Energies -571.533674 Eh
Sum of electronic and thermal Enthalpies -571.532730 Eh
Sum of electronic and thermal Free Energies -571.581933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7030 -0.2454 0.9318 1.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7434 -67.7660 -61.4915 -11.0815 6.5415 1.9881

Report data Creative Commons License
This HTML file Creative Commons License