GENERAL INFO

Title: 000272856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O2
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: -962.601791808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2690 -1.8167 0.6318 1.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7806 -136.6397 -131.1764 -7.3712 -4.0687 -6.1621

JOB |

Energies

Energy Value Units
SCF Done: -962.601602724 Eh
Zero-point correction 0.372166 Eh
Thermal correction to Energy 0.391714 Eh
Thermal correction to Enthalpy 0.392658 Eh
Thermal correction to Gibbs Free Energy 0.322877 Eh
Sum of electronic and zero-point Energies -962.229437 Eh
Sum of electronic and thermal Energies -962.209889 Eh
Sum of electronic and thermal Enthalpies -962.208945 Eh
Sum of electronic and thermal Free Energies -962.278726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8937 -1.7215 0.0942 1.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3565 -130.9153 -136.9986 -5.3913 -0.1115 8.3052

Report data Creative Commons License
This HTML file Creative Commons License