GENERAL INFO

Title: 000215184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H35NO2
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: -1063.08719443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8275 0.7622 1.8881 2.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2649 -150.8213 -157.6908 9.4991 -3.0898 -0.5399

JOB |

Energies

Energy Value Units
SCF Done: -1063.08706957 Eh
Zero-point correction 0.529339 Eh
Thermal correction to Energy 0.554600 Eh
Thermal correction to Enthalpy 0.555544 Eh
Thermal correction to Gibbs Free Energy 0.472081 Eh
Sum of electronic and zero-point Energies -1062.557731 Eh
Sum of electronic and thermal Energies -1062.532470 Eh
Sum of electronic and thermal Enthalpies -1062.531526 Eh
Sum of electronic and thermal Free Energies -1062.614989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8267 1.1162 -1.7031 2.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0501 -151.7159 -157.3922 -8.7960 -4.3395 1.4930

Report data Creative Commons License
This HTML file Creative Commons License