GENERAL INFO

Title: 000288879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183778
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: -885.319620825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1321 0.3305 1.4056 1.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6245 -122.8582 -120.8081 0.5688 5.2504 -3.4740

JOB |

Energies

Energy Value Units
SCF Done: -885.319622698 Eh
Zero-point correction 0.339745 Eh
Thermal correction to Energy 0.357793 Eh
Thermal correction to Enthalpy 0.358737 Eh
Thermal correction to Gibbs Free Energy 0.293079 Eh
Sum of electronic and zero-point Energies -884.979877 Eh
Sum of electronic and thermal Energies -884.961830 Eh
Sum of electronic and thermal Enthalpies -884.960886 Eh
Sum of electronic and thermal Free Energies -885.026543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1296 1.4205 -0.2612 1.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5662 -121.0755 -122.5174 4.9980 -0.2269 3.5786

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