GENERAL INFO

Title: 000057882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1134.94127823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4336 -2.1512 -2.2699 4.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0981 -149.3208 -156.7865 10.0418 -1.8614 -0.1039

JOB |

Energies

Energy Value Units
SCF Done: -1134.94122443 Eh
Zero-point correction 0.474700 Eh
Thermal correction to Energy 0.503435 Eh
Thermal correction to Enthalpy 0.504379 Eh
Thermal correction to Gibbs Free Energy 0.412109 Eh
Sum of electronic and zero-point Energies -1134.466524 Eh
Sum of electronic and thermal Energies -1134.437790 Eh
Sum of electronic and thermal Enthalpies -1134.436845 Eh
Sum of electronic and thermal Free Energies -1134.529115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4790 -1.9149 2.4077 4.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5441 -149.1694 -157.2115 -10.5395 -0.2476 -0.4297

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