GENERAL INFO

Title: 000206882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O3
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: -1009.72500011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5163 1.5112 -1.9562 2.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5926 -122.4504 -134.1144 -3.9874 -3.0385 4.4934

JOB |

Energies

Energy Value Units
SCF Done: -1009.72500381 Eh
Zero-point correction 0.329815 Eh
Thermal correction to Energy 0.350099 Eh
Thermal correction to Enthalpy 0.351043 Eh
Thermal correction to Gibbs Free Energy 0.280919 Eh
Sum of electronic and zero-point Energies -1009.395189 Eh
Sum of electronic and thermal Energies -1009.374905 Eh
Sum of electronic and thermal Enthalpies -1009.373961 Eh
Sum of electronic and thermal Free Energies -1009.444085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4054 -1.3924 2.1199 2.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4311 -121.7741 -135.3820 4.5530 1.8841 3.7404

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