GENERAL INFO

Title: 000005732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -974.824793620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1368 -4.4279 2.6304 5.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2879 -119.9094 -139.8915 -10.1772 -2.1714 -2.5439

JOB |

Energies

Energy Value Units
SCF Done: -974.824753153 Eh
Zero-point correction 0.357787 Eh
Thermal correction to Energy 0.380257 Eh
Thermal correction to Enthalpy 0.381202 Eh
Thermal correction to Gibbs Free Energy 0.303638 Eh
Sum of electronic and zero-point Energies -974.466966 Eh
Sum of electronic and thermal Energies -974.444496 Eh
Sum of electronic and thermal Enthalpies -974.443552 Eh
Sum of electronic and thermal Free Energies -974.521115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2744 4.1866 2.9450 5.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9712 -122.1808 -139.8089 -10.3448 1.9766 2.9435

Report data Creative Commons License
This HTML file Creative Commons License