GENERAL INFO

Title: 000094003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 4
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: -878.607756712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8747 -1.3087 -2.9923 3.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6292 -101.1698 -110.3328 -6.2281 3.9474 -5.2861

JOB |

Energies

Energy Value Units
SCF Done: -878.607760497 Eh
Zero-point correction 0.233442 Eh
Thermal correction to Energy 0.249725 Eh
Thermal correction to Enthalpy 0.250669 Eh
Thermal correction to Gibbs Free Energy 0.186584 Eh
Sum of electronic and zero-point Energies -878.374319 Eh
Sum of electronic and thermal Energies -878.358036 Eh
Sum of electronic and thermal Enthalpies -878.357092 Eh
Sum of electronic and thermal Free Energies -878.421177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0114 1.1007 2.9875 3.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8969 -100.4637 -111.5605 7.0009 -0.1839 -3.6004

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