GENERAL INFO

Title: 000297095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N3O2
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: -1127.24376561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5348 -0.8587 -0.2813 2.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9219 -157.3078 -142.8588 -16.7843 0.4374 0.0481

JOB |

Energies

Energy Value Units
SCF Done: -1127.24371291 Eh
Zero-point correction 0.399843 Eh
Thermal correction to Energy 0.421664 Eh
Thermal correction to Enthalpy 0.422608 Eh
Thermal correction to Gibbs Free Energy 0.346569 Eh
Sum of electronic and zero-point Energies -1126.843870 Eh
Sum of electronic and thermal Energies -1126.822049 Eh
Sum of electronic and thermal Enthalpies -1126.821105 Eh
Sum of electronic and thermal Free Energies -1126.897144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5256 -0.6866 0.6282 2.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9249 -155.3040 -144.8673 15.6684 -5.9237 5.0081

Report data Creative Commons License
This HTML file Creative Commons License