GENERAL INFO

Title: 000297209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O4
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: -609.796293265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2055 -1.0953 1.4399 2.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5892 -64.7605 -73.9571 8.2644 -4.5694 0.3577

JOB |

Energies

Energy Value Units
SCF Done: -609.796287686 Eh
Zero-point correction 0.147035 Eh
Thermal correction to Energy 0.158093 Eh
Thermal correction to Enthalpy 0.159037 Eh
Thermal correction to Gibbs Free Energy 0.109266 Eh
Sum of electronic and zero-point Energies -609.649253 Eh
Sum of electronic and thermal Energies -609.638194 Eh
Sum of electronic and thermal Enthalpies -609.637250 Eh
Sum of electronic and thermal Free Energies -609.687022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4659 0.3964 -1.3783 2.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6995 -59.4485 -73.8967 -8.3332 4.4710 -0.8966

Report data Creative Commons License
This HTML file Creative Commons License