GENERAL INFO

Title: 000080609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50552
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: -878.578472001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6652 1.4846 0.0093 2.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0003 -109.4926 -115.8875 -8.1599 -22.5629 -1.8507

JOB |

Energies

Energy Value Units
SCF Done: -878.578460646 Eh
Zero-point correction 0.232424 Eh
Thermal correction to Energy 0.248976 Eh
Thermal correction to Enthalpy 0.249920 Eh
Thermal correction to Gibbs Free Energy 0.185450 Eh
Sum of electronic and zero-point Energies -878.346037 Eh
Sum of electronic and thermal Energies -878.329485 Eh
Sum of electronic and thermal Enthalpies -878.328541 Eh
Sum of electronic and thermal Free Energies -878.393010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6298 -0.9773 1.1690 2.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6133 -116.3522 -110.3961 22.0511 7.5019 -2.5231

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