GENERAL INFO

Title: 000146928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87238
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: -1105.13959047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3985 1.8051 2.2167 2.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8809 -131.7465 -151.5568 3.8277 4.6327 -7.8316

JOB |

Energies

Energy Value Units
SCF Done: -1105.13956338 Eh
Zero-point correction 0.378862 Eh
Thermal correction to Energy 0.402394 Eh
Thermal correction to Enthalpy 0.403338 Eh
Thermal correction to Gibbs Free Energy 0.324989 Eh
Sum of electronic and zero-point Energies -1104.760701 Eh
Sum of electronic and thermal Energies -1104.737169 Eh
Sum of electronic and thermal Enthalpies -1104.736225 Eh
Sum of electronic and thermal Free Energies -1104.814574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6059 -1.1691 -2.5690 2.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9612 -129.1794 -154.1118 0.4099 -5.0831 -2.0676

Report data Creative Commons License
This HTML file Creative Commons License