GENERAL INFO

Title: 000070358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47149
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: -688.083256189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8643 1.2657 -0.1162 3.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6065 -79.6735 -90.7196 -10.7549 0.2532 -0.0361

JOB |

Energies

Energy Value Units
SCF Done: -688.083252699 Eh
Zero-point correction 0.188896 Eh
Thermal correction to Energy 0.202083 Eh
Thermal correction to Enthalpy 0.203027 Eh
Thermal correction to Gibbs Free Energy 0.147816 Eh
Sum of electronic and zero-point Energies -687.894357 Eh
Sum of electronic and thermal Energies -687.881169 Eh
Sum of electronic and thermal Enthalpies -687.880225 Eh
Sum of electronic and thermal Free Energies -687.935437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8473 -1.3087 -0.0064 3.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4754 -79.8782 -90.7024 -10.3129 -0.0430 -0.0805

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