GENERAL INFO

Title: 000212038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O2
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: -858.477935658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9576 5.8857 0.7485 6.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8964 -118.8123 -112.0680 -23.4023 -15.6801 -3.9755

JOB |

Energies

Energy Value Units
SCF Done: -858.477912522 Eh
Zero-point correction 0.315728 Eh
Thermal correction to Energy 0.332870 Eh
Thermal correction to Enthalpy 0.333814 Eh
Thermal correction to Gibbs Free Energy 0.267097 Eh
Sum of electronic and zero-point Energies -858.162185 Eh
Sum of electronic and thermal Energies -858.145042 Eh
Sum of electronic and thermal Enthalpies -858.144098 Eh
Sum of electronic and thermal Free Energies -858.210815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9949 -5.8808 0.6856 6.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5563 -118.9329 -112.1136 -23.0343 15.2321 3.8763

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