GENERAL INFO

Title: 000048478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 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: -1030.83703598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3493 -1.9532 -0.6221 2.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7637 -130.0639 -133.7050 4.2783 1.6798 2.8374

JOB |

Energies

Energy Value Units
SCF Done: -1030.83706780 Eh
Zero-point correction 0.339162 Eh
Thermal correction to Energy 0.361005 Eh
Thermal correction to Enthalpy 0.361949 Eh
Thermal correction to Gibbs Free Energy 0.284338 Eh
Sum of electronic and zero-point Energies -1030.497906 Eh
Sum of electronic and thermal Energies -1030.476063 Eh
Sum of electronic and thermal Enthalpies -1030.475119 Eh
Sum of electronic and thermal Free Energies -1030.552730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1455 1.9648 0.6663 2.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8493 -131.3635 -133.5207 -3.9989 -2.0284 2.7164

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