GENERAL INFO

Title: 000278297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177085
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: -858.518178870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8614 -1.9514 -1.6927 4.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0684 -116.7460 -116.2057 -0.3770 -7.4002 6.8002

JOB |

Energies

Energy Value Units
SCF Done: -858.518194635 Eh
Zero-point correction 0.316466 Eh
Thermal correction to Energy 0.333783 Eh
Thermal correction to Enthalpy 0.334727 Eh
Thermal correction to Gibbs Free Energy 0.270235 Eh
Sum of electronic and zero-point Energies -858.201729 Eh
Sum of electronic and thermal Energies -858.184412 Eh
Sum of electronic and thermal Enthalpies -858.183468 Eh
Sum of electronic and thermal Free Energies -858.247960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9047 -1.9207 1.6276 4.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7794 -116.9850 -115.1079 -0.2046 -7.3710 -6.9303

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