GENERAL INFO

Title: 000022783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16475
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: -609.796852899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6931 2.8897 1.7526 4.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5876 -71.0162 -71.7225 -1.8401 1.1394 -2.3247

JOB |

Energies

Energy Value Units
SCF Done: -609.796858438 Eh
Zero-point correction 0.147350 Eh
Thermal correction to Energy 0.158035 Eh
Thermal correction to Enthalpy 0.158979 Eh
Thermal correction to Gibbs Free Energy 0.110144 Eh
Sum of electronic and zero-point Energies -609.649508 Eh
Sum of electronic and thermal Energies -609.638824 Eh
Sum of electronic and thermal Enthalpies -609.637880 Eh
Sum of electronic and thermal Free Energies -609.686715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5468 -2.8136 -2.0670 4.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7251 -70.6453 -72.4719 0.9977 -0.4467 -2.1767

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