GENERAL INFO

Title: 000052155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 2 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1033.58951408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.4710 1.2151 0.1827 18.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
20.4173 -120.5727 -124.3087 18.3471 -4.7097 3.1578

JOB |

Energies

Energy Value Units
SCF Done: -1033.58951778 Eh
Zero-point correction 0.395683 Eh
Thermal correction to Energy 0.419420 Eh
Thermal correction to Enthalpy 0.420364 Eh
Thermal correction to Gibbs Free Energy 0.340855 Eh
Sum of electronic and zero-point Energies -1033.193835 Eh
Sum of electronic and thermal Energies -1033.170098 Eh
Sum of electronic and thermal Enthalpies -1033.169153 Eh
Sum of electronic and thermal Free Energies -1033.248663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.8731 -0.9168 -0.0673 17.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
16.4963 -121.4381 -124.1847 18.7062 3.4971 -3.1495

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