GENERAL INFO

Title: 000259001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O4
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: -954.688397882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6155 -1.5944 0.3717 2.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9870 -128.7763 -115.1592 -0.4742 -3.8138 -3.6611

JOB |

Energies

Energy Value Units
SCF Done: -954.688450260 Eh
Zero-point correction 0.326602 Eh
Thermal correction to Energy 0.347890 Eh
Thermal correction to Enthalpy 0.348834 Eh
Thermal correction to Gibbs Free Energy 0.273348 Eh
Sum of electronic and zero-point Energies -954.361849 Eh
Sum of electronic and thermal Energies -954.340560 Eh
Sum of electronic and thermal Enthalpies -954.339616 Eh
Sum of electronic and thermal Free Energies -954.415103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4274 1.7226 0.5344 2.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4113 -110.4521 -112.5812 2.3486 -2.5333 -3.8827

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