GENERAL INFO

Title: 000082972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 N 3 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: -1202.22068035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6975 -1.9614 0.3797 4.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7701 -143.7326 -167.6590 -5.2501 2.2500 1.6464

JOB |

Energies

Energy Value Units
SCF Done: -1202.22068177 Eh
Zero-point correction 0.387884 Eh
Thermal correction to Energy 0.411641 Eh
Thermal correction to Enthalpy 0.412586 Eh
Thermal correction to Gibbs Free Energy 0.333688 Eh
Sum of electronic and zero-point Energies -1201.832798 Eh
Sum of electronic and thermal Energies -1201.809040 Eh
Sum of electronic and thermal Enthalpies -1201.808096 Eh
Sum of electronic and thermal Free Energies -1201.886994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6991 1.9354 -0.4832 4.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0800 -143.8067 -167.7170 4.6574 -2.5831 0.5605

Report data Creative Commons License
This HTML file Creative Commons License