GENERAL INFO

Title: 000290080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O3
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: -959.215669786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0991 4.3023 0.4947 5.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1657 -147.1533 -126.8235 20.9016 2.8310 -0.7434

JOB |

Energies

Energy Value Units
SCF Done: -959.215683502 Eh
Zero-point correction 0.320398 Eh
Thermal correction to Energy 0.339150 Eh
Thermal correction to Enthalpy 0.340095 Eh
Thermal correction to Gibbs Free Energy 0.271761 Eh
Sum of electronic and zero-point Energies -958.895285 Eh
Sum of electronic and thermal Energies -958.876533 Eh
Sum of electronic and thermal Enthalpies -958.875589 Eh
Sum of electronic and thermal Free Energies -958.943923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0841 -4.3237 -0.3906 5.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3060 -147.3839 -126.8055 -21.0470 -2.0942 -0.2216

Report data Creative Commons License
This HTML file Creative Commons License