GENERAL INFO

Title: 000298713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO
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: -984.364409412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8259 -0.0326 0.1706 1.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4578 -138.8854 -149.7980 -6.4090 1.5626 -0.3580

JOB |

Energies

Energy Value Units
SCF Done: -984.364409219 Eh
Zero-point correction 0.452659 Eh
Thermal correction to Energy 0.478270 Eh
Thermal correction to Enthalpy 0.479214 Eh
Thermal correction to Gibbs Free Energy 0.392655 Eh
Sum of electronic and zero-point Energies -983.911750 Eh
Sum of electronic and thermal Energies -983.886139 Eh
Sum of electronic and thermal Enthalpies -983.885195 Eh
Sum of electronic and thermal Free Energies -983.971754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8269 -0.0672 0.1547 1.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5417 -139.9830 -148.8151 -6.2708 -0.4444 3.0763

Report data Creative Commons License
This HTML file Creative Commons License