GENERAL INFO

Title: 000228253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142498
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: -920.962708691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7651 -0.0135 -0.5516 0.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5408 -115.4382 -126.7234 -0.0073 0.1088 -0.2096

JOB |

Energies

Energy Value Units
SCF Done: -920.962710283 Eh
Zero-point correction 0.298873 Eh
Thermal correction to Energy 0.316556 Eh
Thermal correction to Enthalpy 0.317500 Eh
Thermal correction to Gibbs Free Energy 0.253553 Eh
Sum of electronic and zero-point Energies -920.663837 Eh
Sum of electronic and thermal Energies -920.646155 Eh
Sum of electronic and thermal Enthalpies -920.645210 Eh
Sum of electronic and thermal Free Energies -920.709157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7653 -0.0002 0.5516 0.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5523 -115.4343 -126.7211 0.0374 0.1098 -0.0056

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