GENERAL INFO

Title: 000294563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O
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: -886.238604252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3822 -0.1421 0.2837 1.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9402 -121.9078 -122.4550 -1.0655 -0.7143 -2.0805

JOB |

Energies

Energy Value Units
SCF Done: -886.238565802 Eh
Zero-point correction 0.344493 Eh
Thermal correction to Energy 0.363703 Eh
Thermal correction to Enthalpy 0.364647 Eh
Thermal correction to Gibbs Free Energy 0.295930 Eh
Sum of electronic and zero-point Energies -885.894073 Eh
Sum of electronic and thermal Energies -885.874863 Eh
Sum of electronic and thermal Enthalpies -885.873919 Eh
Sum of electronic and thermal Free Energies -885.942636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8852 -1.0385 -0.3851 1.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9219 -120.3082 -122.1652 -0.0234 2.1349 -0.4716

Report data Creative Commons License
This HTML file Creative Commons License