GENERAL INFO

Title: 000226052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O4
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: -878.626222392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1346 3.0465 1.1160 3.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8460 -105.3365 -109.1797 -3.3782 4.1401 -4.7550

JOB |

Energies

Energy Value Units
SCF Done: -878.626159583 Eh
Zero-point correction 0.233450 Eh
Thermal correction to Energy 0.249853 Eh
Thermal correction to Enthalpy 0.250798 Eh
Thermal correction to Gibbs Free Energy 0.186015 Eh
Sum of electronic and zero-point Energies -878.392710 Eh
Sum of electronic and thermal Energies -878.376306 Eh
Sum of electronic and thermal Enthalpies -878.375362 Eh
Sum of electronic and thermal Free Energies -878.440144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6085 -2.3345 1.9426 3.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8641 -103.3924 -110.9988 -3.8531 -4.8122 2.5780

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