GENERAL INFO

Title: 000219096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29NO
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: -908.212500312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7939 1.1915 -0.6484 1.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5266 -139.1853 -127.5547 6.5596 -7.3549 -2.8747

JOB |

Energies

Energy Value Units
SCF Done: -908.212402207 Eh
Zero-point correction 0.444564 Eh
Thermal correction to Energy 0.466107 Eh
Thermal correction to Enthalpy 0.467051 Eh
Thermal correction to Gibbs Free Energy 0.396243 Eh
Sum of electronic and zero-point Energies -907.767838 Eh
Sum of electronic and thermal Energies -907.746295 Eh
Sum of electronic and thermal Enthalpies -907.745351 Eh
Sum of electronic and thermal Free Energies -907.816160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7564 1.2290 -0.6226 1.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1207 -139.5721 -127.7670 6.7490 -7.3306 -2.8864

Report data Creative Commons License
This HTML file Creative Commons License