GENERAL INFO

Title: 000241580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146393
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: -878.611123917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7919 -0.3323 -1.4268 2.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7123 -102.1954 -109.0893 -0.8638 -4.0659 -12.3401

JOB |

Energies

Energy Value Units
SCF Done: -878.611165435 Eh
Zero-point correction 0.231711 Eh
Thermal correction to Energy 0.248521 Eh
Thermal correction to Enthalpy 0.249465 Eh
Thermal correction to Gibbs Free Energy 0.185975 Eh
Sum of electronic and zero-point Energies -878.379455 Eh
Sum of electronic and thermal Energies -878.362645 Eh
Sum of electronic and thermal Enthalpies -878.361700 Eh
Sum of electronic and thermal Free Energies -878.425191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8421 -0.4631 -1.3232 2.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4700 -93.0484 -117.6499 1.1877 4.3868 2.6152

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