GENERAL INFO

Title: 000244018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147269
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: -885.324838991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7273 -0.9982 0.8520 3.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0364 -114.0227 -122.5749 1.0172 2.3241 0.0861

JOB |

Energies

Energy Value Units
SCF Done: -885.324804168 Eh
Zero-point correction 0.336535 Eh
Thermal correction to Energy 0.355685 Eh
Thermal correction to Enthalpy 0.356629 Eh
Thermal correction to Gibbs Free Energy 0.289674 Eh
Sum of electronic and zero-point Energies -884.988269 Eh
Sum of electronic and thermal Energies -884.969119 Eh
Sum of electronic and thermal Enthalpies -884.968175 Eh
Sum of electronic and thermal Free Energies -885.035131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7978 0.8350 0.7955 3.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8619 -114.2755 -122.5165 2.0117 -2.2085 -0.0928

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