GENERAL INFO

Title: 000052147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34126
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: -1033.58759309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.4026 -0.5997 0.2425 21.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
34.4493 -117.0227 -125.6791 24.3604 6.0711 0.7485

JOB |

Energies

Energy Value Units
SCF Done: -1033.58754197 Eh
Zero-point correction 0.396273 Eh
Thermal correction to Energy 0.420058 Eh
Thermal correction to Enthalpy 0.421002 Eh
Thermal correction to Gibbs Free Energy 0.340856 Eh
Sum of electronic and zero-point Energies -1033.191269 Eh
Sum of electronic and thermal Energies -1033.167484 Eh
Sum of electronic and thermal Enthalpies -1033.166540 Eh
Sum of electronic and thermal Free Energies -1033.246686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.4932 0.0167 0.0989 20.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
27.7842 -118.4981 -125.5588 20.9575 2.2031 -1.0618

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