GENERAL INFO

Title: 000220489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N3O
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: -973.546179670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1717 -3.0514 2.8097 5.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0319 -165.0041 -125.9162 0.3045 -11.4631 -20.0293

JOB |

Energies

Energy Value Units
SCF Done: -973.546187908 Eh
Zero-point correction 0.334082 Eh
Thermal correction to Energy 0.356218 Eh
Thermal correction to Enthalpy 0.357162 Eh
Thermal correction to Gibbs Free Energy 0.279066 Eh
Sum of electronic and zero-point Energies -973.212106 Eh
Sum of electronic and thermal Energies -973.189970 Eh
Sum of electronic and thermal Enthalpies -973.189026 Eh
Sum of electronic and thermal Free Energies -973.267122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0899 3.9316 -1.5558 5.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7206 -118.2845 -171.5805 9.0015 7.0200 7.9890

Report data Creative Commons License
This HTML file Creative Commons License