GENERAL INFO

Title: 000219045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O2
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: -856.119976146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0776 -6.2974 0.2498 7.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3678 -105.2525 -111.6930 -10.9111 0.1085 0.4256

JOB |

Energies

Energy Value Units
SCF Done: -856.119985057 Eh
Zero-point correction 0.270326 Eh
Thermal correction to Energy 0.286029 Eh
Thermal correction to Enthalpy 0.286974 Eh
Thermal correction to Gibbs Free Energy 0.226603 Eh
Sum of electronic and zero-point Energies -855.849659 Eh
Sum of electronic and thermal Energies -855.833956 Eh
Sum of electronic and thermal Enthalpies -855.833011 Eh
Sum of electronic and thermal Free Energies -855.893382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0959 6.2854 -0.2543 7.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5596 -105.5412 -111.6946 10.7003 -0.2018 0.4248

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