GENERAL INFO

Title: 000235663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137145
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: -1033.10350433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5778 -1.9036 -0.3083 5.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0997 -129.1194 -132.7710 5.0597 -4.7298 -0.1048

JOB |

Energies

Energy Value Units
SCF Done: -1033.10346732 Eh
Zero-point correction 0.379549 Eh
Thermal correction to Energy 0.403667 Eh
Thermal correction to Enthalpy 0.404611 Eh
Thermal correction to Gibbs Free Energy 0.321468 Eh
Sum of electronic and zero-point Energies -1032.723918 Eh
Sum of electronic and thermal Energies -1032.699801 Eh
Sum of electronic and thermal Enthalpies -1032.698857 Eh
Sum of electronic and thermal Free Energies -1032.782000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5569 1.9515 0.3843 5.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2525 -129.6156 -132.2218 2.2800 5.0450 1.1326

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