GENERAL INFO

Title: 000182934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -966.166849367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7469 -0.3135 -0.0474 0.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1780 -131.2395 -145.4063 0.2981 -1.9848 2.2764

JOB |

Energies

Energy Value Units
SCF Done: -966.166858129 Eh
Zero-point correction 0.435971 Eh
Thermal correction to Energy 0.459398 Eh
Thermal correction to Enthalpy 0.460342 Eh
Thermal correction to Gibbs Free Energy 0.380976 Eh
Sum of electronic and zero-point Energies -965.730887 Eh
Sum of electronic and thermal Energies -965.707460 Eh
Sum of electronic and thermal Enthalpies -965.706516 Eh
Sum of electronic and thermal Free Energies -965.785882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7455 0.3148 -0.0633 0.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3712 -132.0004 -144.7904 0.5067 1.4350 -3.8612

Report data Creative Commons License
This HTML file Creative Commons License