GENERAL INFO

Title: 000205953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O2
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: -968.545238576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2826 -3.4886 -2.4475 4.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1477 -145.1626 -137.8340 0.0081 7.3584 -4.0673

JOB |

Energies

Energy Value Units
SCF Done: -968.545211838 Eh
Zero-point correction 0.484748 Eh
Thermal correction to Energy 0.507143 Eh
Thermal correction to Enthalpy 0.508087 Eh
Thermal correction to Gibbs Free Energy 0.435743 Eh
Sum of electronic and zero-point Energies -968.060464 Eh
Sum of electronic and thermal Energies -968.038069 Eh
Sum of electronic and thermal Enthalpies -968.037125 Eh
Sum of electronic and thermal Free Energies -968.109469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2190 -3.5149 -2.4421 4.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0200 -145.0763 -137.8582 0.1847 7.3814 -4.0887

Report data Creative Commons License
This HTML file Creative Commons License