GENERAL INFO

Title: 000075484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49022
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: -609.822383962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9562 1.4721 -0.0640 3.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7220 -66.3258 -71.5118 -0.0145 -0.4942 0.0454

JOB |

Energies

Energy Value Units
SCF Done: -609.822374876 Eh
Zero-point correction 0.147685 Eh
Thermal correction to Energy 0.158607 Eh
Thermal correction to Enthalpy 0.159551 Eh
Thermal correction to Gibbs Free Energy 0.111001 Eh
Sum of electronic and zero-point Energies -609.674690 Eh
Sum of electronic and thermal Energies -609.663768 Eh
Sum of electronic and thermal Enthalpies -609.662824 Eh
Sum of electronic and thermal Free Energies -609.711374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9915 1.4004 0.0027 3.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2109 -66.1993 -71.5320 0.1420 -0.0105 0.0152

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