GENERAL INFO

Title: 000256603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162533
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: -878.585403195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7789 -2.8824 0.9120 4.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1333 -111.8422 -109.1783 6.3926 -9.4741 1.5530

JOB |

Energies

Energy Value Units
SCF Done: -878.585439576 Eh
Zero-point correction 0.230775 Eh
Thermal correction to Energy 0.247091 Eh
Thermal correction to Enthalpy 0.248035 Eh
Thermal correction to Gibbs Free Energy 0.185192 Eh
Sum of electronic and zero-point Energies -878.354665 Eh
Sum of electronic and thermal Energies -878.338349 Eh
Sum of electronic and thermal Enthalpies -878.337404 Eh
Sum of electronic and thermal Free Energies -878.400248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8011 -2.7119 1.2885 4.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2544 -112.2700 -108.8830 -12.0359 -2.7228 1.5565

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