GENERAL INFO

Title: 000211398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O4
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: -1033.14707514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6061 -2.2093 0.7453 2.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8307 -132.2745 -115.7372 16.7878 -4.5407 -9.6385

JOB |

Energies

Energy Value Units
SCF Done: -1033.14711140 Eh
Zero-point correction 0.383520 Eh
Thermal correction to Energy 0.406632 Eh
Thermal correction to Enthalpy 0.407576 Eh
Thermal correction to Gibbs Free Energy 0.326357 Eh
Sum of electronic and zero-point Energies -1032.763592 Eh
Sum of electronic and thermal Energies -1032.740479 Eh
Sum of electronic and thermal Enthalpies -1032.739535 Eh
Sum of electronic and thermal Free Energies -1032.820754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5613 -1.9242 1.3710 2.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6950 -114.5719 -132.9713 -12.6331 14.2942 1.8400

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