GENERAL INFO

Title: 000225633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N3O2
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: -1050.00894890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6688 -1.5436 -0.8054 3.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8570 -112.9385 -142.9877 5.7525 -1.9868 -16.5108

JOB |

Energies

Energy Value Units
SCF Done: -1050.00895011 Eh
Zero-point correction 0.366367 Eh
Thermal correction to Energy 0.388647 Eh
Thermal correction to Enthalpy 0.389592 Eh
Thermal correction to Gibbs Free Energy 0.310688 Eh
Sum of electronic and zero-point Energies -1049.642583 Eh
Sum of electronic and thermal Energies -1049.620303 Eh
Sum of electronic and thermal Enthalpies -1049.619358 Eh
Sum of electronic and thermal Free Energies -1049.698262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7042 -1.4644 -0.8354 3.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8801 -111.3668 -144.1809 5.4993 -1.4216 -15.2144

Report data Creative Commons License
This HTML file Creative Commons License