GENERAL INFO

Title: 000190435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -954.694785771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3074 -4.0258 -1.0540 4.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2186 -134.7647 -118.1436 20.5622 -3.7948 5.4647

JOB |

Energies

Energy Value Units
SCF Done: -954.694763242 Eh
Zero-point correction 0.326108 Eh
Thermal correction to Energy 0.346750 Eh
Thermal correction to Enthalpy 0.347694 Eh
Thermal correction to Gibbs Free Energy 0.273663 Eh
Sum of electronic and zero-point Energies -954.368655 Eh
Sum of electronic and thermal Energies -954.348013 Eh
Sum of electronic and thermal Enthalpies -954.347069 Eh
Sum of electronic and thermal Free Energies -954.421100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6637 3.5267 2.1291 4.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7378 -139.2090 -115.4859 -16.9604 -1.9095 0.7304

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