GENERAL INFO

Title: 000128646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -570.527154443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0235 3.3912 0.1706 4.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0595 -52.5579 -65.7201 8.1001 -0.7163 0.0961

JOB |

Energies

Energy Value Units
SCF Done: -570.527174315 Eh
Zero-point correction 0.119031 Eh
Thermal correction to Energy 0.128315 Eh
Thermal correction to Enthalpy 0.129259 Eh
Thermal correction to Gibbs Free Energy 0.084923 Eh
Sum of electronic and zero-point Energies -570.408144 Eh
Sum of electronic and thermal Energies -570.398860 Eh
Sum of electronic and thermal Enthalpies -570.397915 Eh
Sum of electronic and thermal Free Energies -570.442251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3956 3.0231 0.0088 4.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1989 -54.1140 -65.6450 9.9916 -0.0199 -0.0033

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