GENERAL INFO

Title: 000152694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 1
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: -845.749961477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1613 3.3010 -0.0193 3.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9173 -124.4424 -124.3404 -7.9059 -0.2857 -0.0662

JOB |

Energies

Energy Value Units
SCF Done: -845.749964375 Eh
Zero-point correction 0.298348 Eh
Thermal correction to Energy 0.313401 Eh
Thermal correction to Enthalpy 0.314345 Eh
Thermal correction to Gibbs Free Energy 0.257096 Eh
Sum of electronic and zero-point Energies -845.451616 Eh
Sum of electronic and thermal Energies -845.436563 Eh
Sum of electronic and thermal Enthalpies -845.435619 Eh
Sum of electronic and thermal Free Energies -845.492868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2075 -3.2702 -0.0264 3.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6032 -124.0469 -124.3388 -8.4602 0.3325 0.0621

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