GENERAL INFO

Title: 000066468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -964.912315056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4753 1.2316 0.2690 1.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9589 -127.4688 -137.1900 -15.0393 7.2938 -2.9422

JOB |

Energies

Energy Value Units
SCF Done: -964.912302200 Eh
Zero-point correction 0.415194 Eh
Thermal correction to Energy 0.436779 Eh
Thermal correction to Enthalpy 0.437724 Eh
Thermal correction to Gibbs Free Energy 0.367296 Eh
Sum of electronic and zero-point Energies -964.497108 Eh
Sum of electronic and thermal Energies -964.475523 Eh
Sum of electronic and thermal Enthalpies -964.474579 Eh
Sum of electronic and thermal Free Energies -964.545006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4807 1.2263 0.2831 1.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1563 -127.3782 -137.0278 -15.1650 6.7494 -2.9597

Report data Creative Commons License
This HTML file Creative Commons License