GENERAL INFO

Title: 000149320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 O 2
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: -1016.67659665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6890 -2.0510 1.8131 3.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0387 -130.2823 -145.3973 13.6207 -7.6538 -1.0362

JOB |

Energies

Energy Value Units
SCF Done: -1016.67654315 Eh
Zero-point correction 0.366335 Eh
Thermal correction to Energy 0.386460 Eh
Thermal correction to Enthalpy 0.387405 Eh
Thermal correction to Gibbs Free Energy 0.318365 Eh
Sum of electronic and zero-point Energies -1016.310208 Eh
Sum of electronic and thermal Energies -1016.290083 Eh
Sum of electronic and thermal Enthalpies -1016.289139 Eh
Sum of electronic and thermal Free Energies -1016.358179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7668 -1.8829 1.9180 3.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0459 -129.7756 -145.1028 12.1737 -7.8469 -2.2068

Report data Creative Commons License
This HTML file Creative Commons License