GENERAL INFO

Title: 000158156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 O 2
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: -1080.32094793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0616 1.2834 -0.7794 1.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4302 -151.4582 -153.3769 4.6738 -5.4627 4.2930

JOB |

Energies

Energy Value Units
SCF Done: -1080.32095189 Eh
Zero-point correction 0.450404 Eh
Thermal correction to Energy 0.476379 Eh
Thermal correction to Enthalpy 0.477324 Eh
Thermal correction to Gibbs Free Energy 0.389904 Eh
Sum of electronic and zero-point Energies -1079.870547 Eh
Sum of electronic and thermal Energies -1079.844573 Eh
Sum of electronic and thermal Enthalpies -1079.843628 Eh
Sum of electronic and thermal Free Energies -1079.931048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0377 -1.3982 -0.5484 1.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9508 -152.9727 -150.6821 6.1758 6.0747 -3.6400

Report data Creative Commons License
This HTML file Creative Commons License