GENERAL INFO

Title: 000061334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 4
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: -610.989077203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0680 -3.4377 -0.5698 3.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2032 -71.1339 -73.8286 2.7277 2.9188 0.2923

JOB |

Energies

Energy Value Units
SCF Done: -610.989053202 Eh
Zero-point correction 0.166718 Eh
Thermal correction to Energy 0.179845 Eh
Thermal correction to Enthalpy 0.180789 Eh
Thermal correction to Gibbs Free Energy 0.126111 Eh
Sum of electronic and zero-point Energies -610.822335 Eh
Sum of electronic and thermal Energies -610.809209 Eh
Sum of electronic and thermal Enthalpies -610.808264 Eh
Sum of electronic and thermal Free Energies -610.862942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3048 3.4577 -0.3146 3.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5547 -70.7010 -73.9416 3.8552 -2.2678 -0.3478

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