GENERAL INFO

Title: 000075077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -609.794305778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2369 1.2154 0.0365 1.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3225 -54.5356 -71.6452 15.2211 0.2201 -0.1268

JOB |

Energies

Energy Value Units
SCF Done: -609.794305625 Eh
Zero-point correction 0.146179 Eh
Thermal correction to Energy 0.157865 Eh
Thermal correction to Enthalpy 0.158809 Eh
Thermal correction to Gibbs Free Energy 0.107852 Eh
Sum of electronic and zero-point Energies -609.648126 Eh
Sum of electronic and thermal Energies -609.636441 Eh
Sum of electronic and thermal Enthalpies -609.635497 Eh
Sum of electronic and thermal Free Energies -609.686454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1987 -1.2535 -0.0029 1.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1581 -55.5466 -71.6373 15.5376 -0.0087 0.0055

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