GENERAL INFO

Title: 000243746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O3
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: -1003.28308597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4110 -1.4503 -2.3763 4.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0254 -133.0286 -140.4312 -4.4341 2.3524 -5.2397

JOB |

Energies

Energy Value Units
SCF Done: -1003.28304311 Eh
Zero-point correction 0.438116 Eh
Thermal correction to Energy 0.459582 Eh
Thermal correction to Enthalpy 0.460526 Eh
Thermal correction to Gibbs Free Energy 0.387034 Eh
Sum of electronic and zero-point Energies -1002.844927 Eh
Sum of electronic and thermal Energies -1002.823461 Eh
Sum of electronic and thermal Enthalpies -1002.822517 Eh
Sum of electronic and thermal Free Energies -1002.896009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3730 1.7870 2.1950 4.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1532 -134.2009 -139.3001 4.9480 -2.8794 -5.6844

Report data Creative Commons License
This HTML file Creative Commons License