GENERAL INFO

Title: 000231012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140419
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: -1063.10488533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9825 3.8439 4.0963 5.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5313 -150.8321 -150.2544 -27.5653 -11.6423 0.5736

JOB |

Energies

Energy Value Units
SCF Done: -1063.10482627 Eh
Zero-point correction 0.524006 Eh
Thermal correction to Energy 0.553261 Eh
Thermal correction to Enthalpy 0.554205 Eh
Thermal correction to Gibbs Free Energy 0.457938 Eh
Sum of electronic and zero-point Energies -1062.580821 Eh
Sum of electronic and thermal Energies -1062.551565 Eh
Sum of electronic and thermal Enthalpies -1062.550621 Eh
Sum of electronic and thermal Free Energies -1062.646888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9059 3.8016 -4.1531 5.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2963 -151.7460 -150.7427 28.6329 -13.3101 0.1144

Report data Creative Commons License
This HTML file Creative Commons License