GENERAL INFO

Title: 000113539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -963.715237871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3921 1.4846 0.3776 1.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7349 -119.3861 -136.9800 -1.6410 3.7526 1.3131

JOB |

Energies

Energy Value Units
SCF Done: -963.715309794 Eh
Zero-point correction 0.388956 Eh
Thermal correction to Energy 0.412298 Eh
Thermal correction to Enthalpy 0.413242 Eh
Thermal correction to Gibbs Free Energy 0.332108 Eh
Sum of electronic and zero-point Energies -963.326354 Eh
Sum of electronic and thermal Energies -963.303012 Eh
Sum of electronic and thermal Enthalpies -963.302068 Eh
Sum of electronic and thermal Free Energies -963.383201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5136 1.4412 -0.3991 1.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2478 -119.3684 -136.6398 -0.0569 3.7871 -0.8565

Report data Creative Commons License
This HTML file Creative Commons License