GENERAL INFO

Title: 000121452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -496.116942783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0234 -1.5412 1.3188 2.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1715 -68.8883 -59.6729 0.4285 -5.3181 -6.2310

JOB |

Energies

Energy Value Units
SCF Done: -496.116947078 Eh
Zero-point correction 0.115543 Eh
Thermal correction to Energy 0.127297 Eh
Thermal correction to Enthalpy 0.128241 Eh
Thermal correction to Gibbs Free Energy 0.076595 Eh
Sum of electronic and zero-point Energies -496.001404 Eh
Sum of electronic and thermal Energies -495.989650 Eh
Sum of electronic and thermal Enthalpies -495.988706 Eh
Sum of electronic and thermal Free Energies -496.040352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0775 1.5931 -1.2534 2.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0129 -68.4637 -60.5420 0.2196 4.7267 -6.3477

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