GENERAL INFO

Title: 000029800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 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: -1105.15029836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4580 2.2871 0.8928 10.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8287 -147.7565 -141.3758 3.7127 -0.0517 6.9750

JOB |

Energies

Energy Value Units
SCF Done: -1105.15025659 Eh
Zero-point correction 0.379863 Eh
Thermal correction to Energy 0.403097 Eh
Thermal correction to Enthalpy 0.404041 Eh
Thermal correction to Gibbs Free Energy 0.323907 Eh
Sum of electronic and zero-point Energies -1104.770394 Eh
Sum of electronic and thermal Energies -1104.747160 Eh
Sum of electronic and thermal Enthalpies -1104.746215 Eh
Sum of electronic and thermal Free Energies -1104.826350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2682 1.5392 -2.7529 10.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7845 -151.8624 -140.1854 -1.9530 -7.3114 -4.1417

Report data Creative Commons License
This HTML file Creative Commons License