GENERAL INFO

Title: 000022648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3 O 2
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: -895.318401018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9397 -1.0866 -2.8823 4.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2589 -115.6710 -107.2332 -9.2673 -4.2371 4.6217

JOB |

Energies

Energy Value Units
SCF Done: -895.318396865 Eh
Zero-point correction 0.295718 Eh
Thermal correction to Energy 0.314718 Eh
Thermal correction to Enthalpy 0.315662 Eh
Thermal correction to Gibbs Free Energy 0.247921 Eh
Sum of electronic and zero-point Energies -895.022679 Eh
Sum of electronic and thermal Energies -895.003679 Eh
Sum of electronic and thermal Enthalpies -895.002735 Eh
Sum of electronic and thermal Free Energies -895.070476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8868 -3.1290 0.0628 4.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8270 -104.6969 -118.7456 7.4729 5.2373 0.6990

Report data Creative Commons License
This HTML file Creative Commons License