GENERAL INFO

Title: 000263323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O2
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: -885.306934052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6432 -1.3131 -0.5429 1.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3387 -125.8087 -118.3669 6.0300 3.6781 2.6392

JOB |

Energies

Energy Value Units
SCF Done: -885.306943744 Eh
Zero-point correction 0.338881 Eh
Thermal correction to Energy 0.357700 Eh
Thermal correction to Enthalpy 0.358644 Eh
Thermal correction to Gibbs Free Energy 0.289357 Eh
Sum of electronic and zero-point Energies -884.968063 Eh
Sum of electronic and thermal Energies -884.949244 Eh
Sum of electronic and thermal Enthalpies -884.948300 Eh
Sum of electronic and thermal Free Energies -885.017587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6158 1.3249 0.5459 1.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8238 -125.5624 -118.2751 -6.0008 -3.6401 2.8475

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