GENERAL INFO

Title: 000152207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 N 4 O 5
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: -1221.35273754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1347 4.6221 2.0874 7.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3771 -158.3711 -146.9270 3.5783 -4.0595 -2.9157

JOB |

Energies

Energy Value Units
SCF Done: -1221.35271517 Eh
Zero-point correction 0.460341 Eh
Thermal correction to Energy 0.490121 Eh
Thermal correction to Enthalpy 0.491065 Eh
Thermal correction to Gibbs Free Energy 0.395790 Eh
Sum of electronic and zero-point Energies -1220.892374 Eh
Sum of electronic and thermal Energies -1220.862594 Eh
Sum of electronic and thermal Enthalpies -1220.861650 Eh
Sum of electronic and thermal Free Energies -1220.956925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0282 2.6352 4.4568 7.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0117 -148.0382 -159.2976 3.5454 -3.7900 -4.7077

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