GENERAL INFO

Title: 000228086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O4
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: -647.899154109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1658 -2.0026 0.2534 2.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1551 -72.5520 -75.8766 -1.4434 -0.1308 -0.4748

JOB |

Energies

Energy Value Units
SCF Done: -647.899154359 Eh
Zero-point correction 0.153313 Eh
Thermal correction to Energy 0.165163 Eh
Thermal correction to Enthalpy 0.166107 Eh
Thermal correction to Gibbs Free Energy 0.114533 Eh
Sum of electronic and zero-point Energies -647.745841 Eh
Sum of electronic and thermal Energies -647.733992 Eh
Sum of electronic and thermal Enthalpies -647.733047 Eh
Sum of electronic and thermal Free Energies -647.784621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1199 -2.0218 0.0021 2.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0855 -72.4263 -75.9575 -1.4308 -0.0361 0.0070

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