GENERAL INFO

Title: 000267509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O4
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: -1071.27029315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1948 0.2827 0.0263 1.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0785 -135.4033 -142.3772 5.4124 2.5410 4.8189

JOB |

Energies

Energy Value Units
SCF Done: -1071.27030629 Eh
Zero-point correction 0.307292 Eh
Thermal correction to Energy 0.327229 Eh
Thermal correction to Enthalpy 0.328173 Eh
Thermal correction to Gibbs Free Energy 0.257758 Eh
Sum of electronic and zero-point Energies -1070.963014 Eh
Sum of electronic and thermal Energies -1070.943077 Eh
Sum of electronic and thermal Enthalpies -1070.942133 Eh
Sum of electronic and thermal Free Energies -1071.012549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2188 0.1233 0.0668 1.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5292 -136.2113 -142.8494 -2.4000 0.6717 -4.1432

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