GENERAL INFO

Title: 000225600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134487
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: -885.295356692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9865 0.9310 4.4358 4.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9406 -123.3782 -124.4806 -1.2711 -2.9518 -10.6196

JOB |

Energies

Energy Value Units
SCF Done: -885.295358070 Eh
Zero-point correction 0.339435 Eh
Thermal correction to Energy 0.357650 Eh
Thermal correction to Enthalpy 0.358594 Eh
Thermal correction to Gibbs Free Energy 0.291491 Eh
Sum of electronic and zero-point Energies -884.955923 Eh
Sum of electronic and thermal Energies -884.937708 Eh
Sum of electronic and thermal Enthalpies -884.936764 Eh
Sum of electronic and thermal Free Energies -885.003867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9718 -0.9457 -4.4394 4.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9514 -123.4529 -124.4799 1.2139 3.1043 -10.3812

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