GENERAL INFO

Title: 000258729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO2
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: -1016.66575551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3352 1.0523 -1.9418 3.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3376 -127.0983 -147.5674 -3.1699 12.5134 0.7382

JOB |

Energies

Energy Value Units
SCF Done: -1016.66574141 Eh
Zero-point correction 0.367747 Eh
Thermal correction to Energy 0.387924 Eh
Thermal correction to Enthalpy 0.388869 Eh
Thermal correction to Gibbs Free Energy 0.316513 Eh
Sum of electronic and zero-point Energies -1016.297994 Eh
Sum of electronic and thermal Energies -1016.277817 Eh
Sum of electronic and thermal Enthalpies -1016.276873 Eh
Sum of electronic and thermal Free Energies -1016.349229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2767 1.4917 -1.7092 3.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3048 -126.8765 -147.6947 -4.1987 12.3586 2.7945

Report data Creative Commons License
This HTML file Creative Commons License