GENERAL INFO

Title: 000202906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 2
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: -458.106271611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8535 -1.1123 -0.8239 2.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8694 -53.4075 -56.6094 -10.2846 -1.3926 -4.7901

JOB |

Energies

Energy Value Units
SCF Done: -458.106273333 Eh
Zero-point correction 0.113893 Eh
Thermal correction to Energy 0.122542 Eh
Thermal correction to Enthalpy 0.123486 Eh
Thermal correction to Gibbs Free Energy 0.079778 Eh
Sum of electronic and zero-point Energies -457.992380 Eh
Sum of electronic and thermal Energies -457.983731 Eh
Sum of electronic and thermal Enthalpies -457.982787 Eh
Sum of electronic and thermal Free Energies -458.026496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7750 -0.8445 1.2195 2.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2521 -49.7669 -58.7525 8.1624 -5.0780 1.9287

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