GENERAL INFO

Title: 000059022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -920.689410462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6312 -0.1183 -0.1979 1.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2042 -111.2642 -137.7784 13.4403 2.4358 -2.2264

JOB |

Energies

Energy Value Units
SCF Done: -920.689375456 Eh
Zero-point correction 0.365382 Eh
Thermal correction to Energy 0.386250 Eh
Thermal correction to Enthalpy 0.387194 Eh
Thermal correction to Gibbs Free Energy 0.310967 Eh
Sum of electronic and zero-point Energies -920.323994 Eh
Sum of electronic and thermal Energies -920.303126 Eh
Sum of electronic and thermal Enthalpies -920.302181 Eh
Sum of electronic and thermal Free Energies -920.378409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6206 -0.2029 0.2189 1.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2078 -109.4124 -137.8989 -12.7803 3.7629 -0.5020

Report data Creative Commons License
This HTML file Creative Commons License