GENERAL INFO

Title: 000266050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166134
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: -885.278074314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5046 0.4235 -0.2725 3.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4927 -115.4643 -124.8365 -21.8734 4.0838 0.2142

JOB |

Energies

Energy Value Units
SCF Done: -885.278087644 Eh
Zero-point correction 0.337606 Eh
Thermal correction to Energy 0.356147 Eh
Thermal correction to Enthalpy 0.357091 Eh
Thermal correction to Gibbs Free Energy 0.291676 Eh
Sum of electronic and zero-point Energies -884.940482 Eh
Sum of electronic and thermal Energies -884.921941 Eh
Sum of electronic and thermal Enthalpies -884.920997 Eh
Sum of electronic and thermal Free Energies -884.986412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5000 0.4499 0.2891 3.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2420 -115.7947 -124.8752 21.8364 4.3384 -0.2321

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