GENERAL INFO

Title: 000258541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160938
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: -609.791647759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1783 0.9337 -1.1742 2.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3447 -61.6093 -71.7516 6.8052 1.7783 6.9640

JOB |

Energies

Energy Value Units
SCF Done: -609.791611336 Eh
Zero-point correction 0.147126 Eh
Thermal correction to Energy 0.158180 Eh
Thermal correction to Enthalpy 0.159124 Eh
Thermal correction to Gibbs Free Energy 0.108692 Eh
Sum of electronic and zero-point Energies -609.644485 Eh
Sum of electronic and thermal Energies -609.633432 Eh
Sum of electronic and thermal Enthalpies -609.632487 Eh
Sum of electronic and thermal Free Energies -609.682919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2339 0.0339 -1.4153 2.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4730 -60.0091 -75.1388 7.1158 -1.1238 0.8250

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