GENERAL INFO

Title: 000077729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -1068.91901065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5477 1.6786 -2.1372 6.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5794 -155.3808 -130.7450 -5.8513 4.9591 4.1312

JOB |

Energies

Energy Value Units
SCF Done: -1068.91896832 Eh
Zero-point correction 0.354914 Eh
Thermal correction to Energy 0.378374 Eh
Thermal correction to Enthalpy 0.379318 Eh
Thermal correction to Gibbs Free Energy 0.297220 Eh
Sum of electronic and zero-point Energies -1068.564054 Eh
Sum of electronic and thermal Energies -1068.540594 Eh
Sum of electronic and thermal Enthalpies -1068.539650 Eh
Sum of electronic and thermal Free Energies -1068.621749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5272 -1.9849 1.9161 6.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1339 -156.1937 -130.0489 6.9189 -4.5372 1.3464

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