GENERAL INFO

Title: 000253262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O3
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: -933.557843235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1597 -2.0537 -0.9710 3.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2039 -111.3057 -120.3105 0.3900 -3.1299 1.1934

JOB |

Energies

Energy Value Units
SCF Done: -933.557799254 Eh
Zero-point correction 0.315691 Eh
Thermal correction to Energy 0.335651 Eh
Thermal correction to Enthalpy 0.336595 Eh
Thermal correction to Gibbs Free Energy 0.262157 Eh
Sum of electronic and zero-point Energies -933.242109 Eh
Sum of electronic and thermal Energies -933.222148 Eh
Sum of electronic and thermal Enthalpies -933.221204 Eh
Sum of electronic and thermal Free Energies -933.295642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2930 1.6766 -1.2204 3.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1519 -112.9762 -118.2179 0.9645 5.7361 -3.2343

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