GENERAL INFO

Title: 000257631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H33NO
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: -986.735245792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8861 -0.8094 -0.3451 1.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3248 -140.8073 -148.4180 10.7306 1.7729 1.0703

JOB |

Energies

Energy Value Units
SCF Done: -986.735235153 Eh
Zero-point correction 0.502756 Eh
Thermal correction to Energy 0.526223 Eh
Thermal correction to Enthalpy 0.527167 Eh
Thermal correction to Gibbs Free Energy 0.452657 Eh
Sum of electronic and zero-point Energies -986.232480 Eh
Sum of electronic and thermal Energies -986.209012 Eh
Sum of electronic and thermal Enthalpies -986.208068 Eh
Sum of electronic and thermal Free Energies -986.282578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8778 -0.8197 0.3426 1.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3843 -140.9672 -148.4490 -10.8451 1.6120 -0.9141

Report data Creative Commons License
This HTML file Creative Commons License