GENERAL INFO

Title: 000164483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -1085.98295858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6900 5.0608 -2.3998 6.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6711 -128.5226 -132.6950 8.0416 -9.7060 -2.3713

JOB |

Energies

Energy Value Units
SCF Done: -1085.98298464 Eh
Zero-point correction 0.351579 Eh
Thermal correction to Energy 0.374758 Eh
Thermal correction to Enthalpy 0.375703 Eh
Thermal correction to Gibbs Free Energy 0.299031 Eh
Sum of electronic and zero-point Energies -1085.631405 Eh
Sum of electronic and thermal Energies -1085.608226 Eh
Sum of electronic and thermal Enthalpies -1085.607282 Eh
Sum of electronic and thermal Free Energies -1085.683954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2668 5.2223 2.4907 6.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3703 -130.6839 -131.8478 -11.0106 -8.9696 1.8344

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