GENERAL INFO

Title: 000002244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -647.878888681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5456 0.4336 1.3722 2.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1072 -61.7781 -82.2033 -0.7824 3.9331 3.0217

JOB |

Energies

Energy Value Units
SCF Done: -647.878919130 Eh
Zero-point correction 0.152267 Eh
Thermal correction to Energy 0.164282 Eh
Thermal correction to Enthalpy 0.165227 Eh
Thermal correction to Gibbs Free Energy 0.113366 Eh
Sum of electronic and zero-point Energies -647.726653 Eh
Sum of electronic and thermal Energies -647.714637 Eh
Sum of electronic and thermal Enthalpies -647.713692 Eh
Sum of electronic and thermal Free Energies -647.765553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5975 -0.4365 -1.3107 2.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7168 -61.4611 -82.3095 0.6094 -3.7799 1.3866

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