GENERAL INFO

Title: 000156965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 O 3
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: -1079.38496124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7326 -1.0657 1.7658 2.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6168 -138.3826 -156.0660 -0.4935 -2.4845 -0.8003

JOB |

Energies

Energy Value Units
SCF Done: -1079.38487543 Eh
Zero-point correction 0.444677 Eh
Thermal correction to Energy 0.468827 Eh
Thermal correction to Enthalpy 0.469771 Eh
Thermal correction to Gibbs Free Energy 0.389139 Eh
Sum of electronic and zero-point Energies -1078.940198 Eh
Sum of electronic and thermal Energies -1078.916049 Eh
Sum of electronic and thermal Enthalpies -1078.915104 Eh
Sum of electronic and thermal Free Energies -1078.995737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5299 -1.1034 1.8150 2.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1416 -138.3621 -156.0204 -1.0826 0.3944 -0.7430

Report data Creative Commons License
This HTML file Creative Commons License