GENERAL INFO

Title: 000178217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 O 4
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: -1046.84515983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9774 0.2247 -0.4442 5.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6138 -138.2189 -130.9677 21.6313 4.6427 5.2517

JOB |

Energies

Energy Value Units
SCF Done: -1046.84516847 Eh
Zero-point correction 0.322937 Eh
Thermal correction to Energy 0.345571 Eh
Thermal correction to Enthalpy 0.346515 Eh
Thermal correction to Gibbs Free Energy 0.270206 Eh
Sum of electronic and zero-point Energies -1046.522231 Eh
Sum of electronic and thermal Energies -1046.499597 Eh
Sum of electronic and thermal Enthalpies -1046.498653 Eh
Sum of electronic and thermal Free Energies -1046.574962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9637 -0.0588 -0.6390 5.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4508 -135.9278 -133.6964 22.7248 0.9247 -5.6671

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