GENERAL INFO

Title: 000094401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61784
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: -688.068943668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6509 6.0988 0.0910 6.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3392 -96.3970 -88.1349 10.9368 -1.0473 -1.4756

JOB |

Energies

Energy Value Units
SCF Done: -688.068948732 Eh
Zero-point correction 0.188960 Eh
Thermal correction to Energy 0.202002 Eh
Thermal correction to Enthalpy 0.202946 Eh
Thermal correction to Gibbs Free Energy 0.148896 Eh
Sum of electronic and zero-point Energies -687.879989 Eh
Sum of electronic and thermal Energies -687.866947 Eh
Sum of electronic and thermal Enthalpies -687.866003 Eh
Sum of electronic and thermal Free Energies -687.920053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3681 -6.1692 -0.0269 6.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0708 -97.6729 -88.0687 9.0496 1.3746 1.3192

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