GENERAL INFO

Title: 000181227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106292
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: -1046.75156359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1898 1.0047 1.1333 5.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5596 -122.3384 -120.2538 -1.4426 -7.8916 3.7160

JOB |

Energies

Energy Value Units
SCF Done: -1046.75157643 Eh
Zero-point correction 0.325071 Eh
Thermal correction to Energy 0.347396 Eh
Thermal correction to Enthalpy 0.348340 Eh
Thermal correction to Gibbs Free Energy 0.272105 Eh
Sum of electronic and zero-point Energies -1046.426506 Eh
Sum of electronic and thermal Energies -1046.404181 Eh
Sum of electronic and thermal Enthalpies -1046.403237 Eh
Sum of electronic and thermal Free Energies -1046.479472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1751 -1.4669 -0.5486 5.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2483 -119.5086 -123.4453 4.0937 6.9760 3.4146

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