GENERAL INFO

Title: 000295279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N3O
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: -898.726684158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6262 3.4606 2.7976 5.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3219 -113.6992 -132.6761 -3.3119 -6.0864 5.4586

JOB |

Energies

Energy Value Units
SCF Done: -898.726668081 Eh
Zero-point correction 0.348722 Eh
Thermal correction to Energy 0.369440 Eh
Thermal correction to Enthalpy 0.370385 Eh
Thermal correction to Gibbs Free Energy 0.294892 Eh
Sum of electronic and zero-point Energies -898.377946 Eh
Sum of electronic and thermal Energies -898.357228 Eh
Sum of electronic and thermal Enthalpies -898.356283 Eh
Sum of electronic and thermal Free Energies -898.431776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6132 -3.5866 2.6471 5.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5999 -113.0329 -133.1814 -2.9566 4.7351 -4.9388

Report data Creative Commons License
This HTML file Creative Commons License