GENERAL INFO

Title: 000074559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42057
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: -609.789934610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5833 3.3142 -0.0001 4.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7867 -50.1657 -71.7738 -2.2205 -0.0018 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -609.789936339 Eh
Zero-point correction 0.145554 Eh
Thermal correction to Energy 0.157248 Eh
Thermal correction to Enthalpy 0.158192 Eh
Thermal correction to Gibbs Free Energy 0.107891 Eh
Sum of electronic and zero-point Energies -609.644383 Eh
Sum of electronic and thermal Energies -609.632689 Eh
Sum of electronic and thermal Enthalpies -609.631744 Eh
Sum of electronic and thermal Free Energies -609.682046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5992 -3.2970 0.0001 4.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7658 -50.3433 -71.7738 2.1486 0.0014 -0.0010

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