GENERAL INFO

Title: 000000780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1352
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: -609.809643319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4436 0.2674 1.1509 1.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8982 -52.3303 -74.7264 2.7963 0.4205 -6.7945

JOB |

Energies

Energy Value Units
SCF Done: -609.809647386 Eh
Zero-point correction 0.146528 Eh
Thermal correction to Energy 0.157965 Eh
Thermal correction to Enthalpy 0.158910 Eh
Thermal correction to Gibbs Free Energy 0.108049 Eh
Sum of electronic and zero-point Energies -609.663119 Eh
Sum of electronic and thermal Energies -609.651682 Eh
Sum of electronic and thermal Enthalpies -609.650738 Eh
Sum of electronic and thermal Free Energies -609.701598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4555 0.1071 -1.1722 1.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3111 -50.8284 -75.8845 -1.1093 1.1837 4.2731

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