GENERAL INFO

Title: 000107625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 3 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: -1282.24197366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6124 -6.9652 3.0765 7.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0254 -172.6128 -172.8296 -14.9000 2.5340 -4.2310

JOB |

Energies

Energy Value Units
SCF Done: -1282.24191609 Eh
Zero-point correction 0.493063 Eh
Thermal correction to Energy 0.520297 Eh
Thermal correction to Enthalpy 0.521241 Eh
Thermal correction to Gibbs Free Energy 0.437912 Eh
Sum of electronic and zero-point Energies -1281.748853 Eh
Sum of electronic and thermal Energies -1281.721619 Eh
Sum of electronic and thermal Enthalpies -1281.720675 Eh
Sum of electronic and thermal Free Energies -1281.804005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7716 6.9489 -3.0248 7.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0565 -173.9953 -172.9122 15.6770 -2.6890 -4.0210

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