GENERAL INFO

Title: 000014405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 O 1
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: -975.984963640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4155 3.7978 -2.3963 4.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0382 -137.8403 -130.8567 -2.6524 3.1168 0.1100

JOB |

Energies

Energy Value Units
SCF Done: -975.984944296 Eh
Zero-point correction 0.381347 Eh
Thermal correction to Energy 0.402655 Eh
Thermal correction to Enthalpy 0.403599 Eh
Thermal correction to Gibbs Free Energy 0.329824 Eh
Sum of electronic and zero-point Energies -975.603597 Eh
Sum of electronic and thermal Energies -975.582289 Eh
Sum of electronic and thermal Enthalpies -975.581345 Eh
Sum of electronic and thermal Free Energies -975.655120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1919 3.7076 2.5599 4.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9854 -138.0157 -130.5059 1.9375 3.8374 -0.4696

Report data Creative Commons License
This HTML file Creative Commons License