GENERAL INFO

Title: 000277568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173435
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: -1033.10338386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6027 0.3379 -0.0155 5.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5919 -135.5618 -132.1447 -9.8238 -3.0633 -0.4222

JOB |

Energies

Energy Value Units
SCF Done: -1033.10340716 Eh
Zero-point correction 0.379377 Eh
Thermal correction to Energy 0.403380 Eh
Thermal correction to Enthalpy 0.404325 Eh
Thermal correction to Gibbs Free Energy 0.322660 Eh
Sum of electronic and zero-point Energies -1032.724030 Eh
Sum of electronic and thermal Energies -1032.700027 Eh
Sum of electronic and thermal Enthalpies -1032.699083 Eh
Sum of electronic and thermal Free Energies -1032.780748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6047 0.2389 0.1559 5.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4757 -134.8426 -133.0244 -7.9125 -6.4061 -1.6438

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