GENERAL INFO

Title: 000297651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O3
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: -960.430212976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2515 -3.6653 -1.6105 4.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6350 -126.0973 -124.2948 5.4604 4.2401 -0.9552

JOB |

Energies

Energy Value Units
SCF Done: -960.430258961 Eh
Zero-point correction 0.344426 Eh
Thermal correction to Energy 0.363284 Eh
Thermal correction to Enthalpy 0.364228 Eh
Thermal correction to Gibbs Free Energy 0.298558 Eh
Sum of electronic and zero-point Energies -960.085833 Eh
Sum of electronic and thermal Energies -960.066975 Eh
Sum of electronic and thermal Enthalpies -960.066031 Eh
Sum of electronic and thermal Free Energies -960.131701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6699 -3.5566 -1.1486 4.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9404 -126.9124 -124.5048 6.7752 3.2585 -1.5616

Report data Creative Commons License
This HTML file Creative Commons License