GENERAL INFO

Title: 000000569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8920
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: -688.082626616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2422 0.3333 1.4733 5.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3604 -86.8979 -76.1630 6.5598 -6.4947 -9.4254

JOB |

Energies

Energy Value Units
SCF Done: -688.082643703 Eh
Zero-point correction 0.189980 Eh
Thermal correction to Energy 0.202035 Eh
Thermal correction to Enthalpy 0.202979 Eh
Thermal correction to Gibbs Free Energy 0.152237 Eh
Sum of electronic and zero-point Energies -687.892664 Eh
Sum of electronic and thermal Energies -687.880609 Eh
Sum of electronic and thermal Enthalpies -687.879664 Eh
Sum of electronic and thermal Free Energies -687.930407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1785 -1.0258 1.3766 5.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7391 -71.3968 -91.2137 8.1869 0.2103 -4.9311

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