GENERAL INFO

Title: 000130260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 3
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: -688.053242405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7108 0.7008 -0.9524 6.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7753 -71.7147 -91.5122 5.3076 -0.8554 -3.0995

JOB |

Energies

Energy Value Units
SCF Done: -688.053250967 Eh
Zero-point correction 0.188399 Eh
Thermal correction to Energy 0.201333 Eh
Thermal correction to Enthalpy 0.202277 Eh
Thermal correction to Gibbs Free Energy 0.147636 Eh
Sum of electronic and zero-point Energies -687.864851 Eh
Sum of electronic and thermal Energies -687.851918 Eh
Sum of electronic and thermal Enthalpies -687.850974 Eh
Sum of electronic and thermal Free Energies -687.905615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6893 0.8509 0.9795 6.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5970 -71.8346 -91.7236 -6.2877 -0.9215 2.3949

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