GENERAL INFO

Title: 000226214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O5
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: -1110.73580035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7887 0.9087 1.4260 2.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6046 -141.5341 -130.8777 -5.0881 6.6353 -14.7382

JOB |

Energies

Energy Value Units
SCF Done: -1110.73570133 Eh
Zero-point correction 0.348736 Eh
Thermal correction to Energy 0.371557 Eh
Thermal correction to Enthalpy 0.372501 Eh
Thermal correction to Gibbs Free Energy 0.290075 Eh
Sum of electronic and zero-point Energies -1110.386965 Eh
Sum of electronic and thermal Energies -1110.364144 Eh
Sum of electronic and thermal Enthalpies -1110.363200 Eh
Sum of electronic and thermal Free Energies -1110.445626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7448 -1.6137 -0.6400 2.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5895 -136.8486 -135.1132 5.0602 -6.4110 -15.5718

Report data Creative Commons License
This HTML file Creative Commons License