GENERAL INFO

Title: 000226670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N3O2
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: -1086.86962725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4247 -1.9892 0.0461 4.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9343 -151.4301 -137.9092 13.6343 -16.4479 4.7672

JOB |

Energies

Energy Value Units
SCF Done: -1086.86963648 Eh
Zero-point correction 0.351592 Eh
Thermal correction to Energy 0.372011 Eh
Thermal correction to Enthalpy 0.372955 Eh
Thermal correction to Gibbs Free Energy 0.300850 Eh
Sum of electronic and zero-point Energies -1086.518045 Eh
Sum of electronic and thermal Energies -1086.497625 Eh
Sum of electronic and thermal Enthalpies -1086.496681 Eh
Sum of electronic and thermal Free Energies -1086.568787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4506 1.9311 0.0529 4.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8716 -150.3742 -140.7387 11.7492 18.6111 -6.7593

Report data Creative Commons License
This HTML file Creative Commons License