GENERAL INFO

Title: 000218511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N3O
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: -974.784312430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3319 1.6523 -2.4147 3.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1007 -123.8841 -134.2924 3.5128 14.8361 6.9624

JOB |

Energies

Energy Value Units
SCF Done: -974.784305182 Eh
Zero-point correction 0.360812 Eh
Thermal correction to Energy 0.381582 Eh
Thermal correction to Enthalpy 0.382527 Eh
Thermal correction to Gibbs Free Energy 0.310899 Eh
Sum of electronic and zero-point Energies -974.423493 Eh
Sum of electronic and thermal Energies -974.402723 Eh
Sum of electronic and thermal Enthalpies -974.401779 Eh
Sum of electronic and thermal Free Energies -974.473406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2564 1.6751 -2.4392 3.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8469 -123.9943 -134.7883 2.8532 15.0992 7.3910

Report data Creative Commons License
This HTML file Creative Commons License