GENERAL INFO

Title: 000272056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O3
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: -998.522099797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8392 1.3633 0.9463 4.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8479 -120.9692 -133.6636 4.5703 -3.1638 -8.4820

JOB |

Energies

Energy Value Units
SCF Done: -998.522066521 Eh
Zero-point correction 0.347181 Eh
Thermal correction to Energy 0.367605 Eh
Thermal correction to Enthalpy 0.368549 Eh
Thermal correction to Gibbs Free Energy 0.295112 Eh
Sum of electronic and zero-point Energies -998.174886 Eh
Sum of electronic and thermal Energies -998.154462 Eh
Sum of electronic and thermal Enthalpies -998.153517 Eh
Sum of electronic and thermal Free Energies -998.226955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9335 -0.2890 -1.3912 4.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6590 -119.7676 -137.4317 -9.8699 2.2252 -2.3278

Report data Creative Commons License
This HTML file Creative Commons License