GENERAL INFO

Title: 000257688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O2
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: -920.957103927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2834 0.1907 1.3144 1.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1659 -123.6325 -115.0807 -1.4124 0.4054 1.5883

JOB |

Energies

Energy Value Units
SCF Done: -920.957081244 Eh
Zero-point correction 0.298469 Eh
Thermal correction to Energy 0.315894 Eh
Thermal correction to Enthalpy 0.316838 Eh
Thermal correction to Gibbs Free Energy 0.249330 Eh
Sum of electronic and zero-point Energies -920.658612 Eh
Sum of electronic and thermal Energies -920.641187 Eh
Sum of electronic and thermal Enthalpies -920.640243 Eh
Sum of electronic and thermal Free Energies -920.707751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2854 0.0254 -1.3276 1.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9617 -124.1266 -114.6653 -0.0581 0.1516 -0.1664

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