GENERAL INFO

Title: 000267197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10O3
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: -726.136086623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8632 -2.5236 -1.4672 3.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9788 -118.7140 -83.8444 2.7701 2.1173 9.0992

JOB |

Energies

Energy Value Units
SCF Done: -726.136088073 Eh
Zero-point correction 0.198484 Eh
Thermal correction to Energy 0.209734 Eh
Thermal correction to Enthalpy 0.210679 Eh
Thermal correction to Gibbs Free Energy 0.161290 Eh
Sum of electronic and zero-point Energies -725.937604 Eh
Sum of electronic and thermal Energies -725.926354 Eh
Sum of electronic and thermal Enthalpies -725.925410 Eh
Sum of electronic and thermal Free Energies -725.974798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9131 2.4609 1.5088 3.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9515 -118.8011 -83.6685 -3.5779 -1.8843 8.6832

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