GENERAL INFO

Title: 000093742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 N 2 O 3
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: -1191.18874275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5577 -1.5843 -0.8183 4.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8965 -164.0779 -156.3266 1.1075 -11.6761 3.7951

JOB |

Energies

Energy Value Units
SCF Done: -1191.18872778 Eh
Zero-point correction 0.502267 Eh
Thermal correction to Energy 0.531353 Eh
Thermal correction to Enthalpy 0.532297 Eh
Thermal correction to Gibbs Free Energy 0.437205 Eh
Sum of electronic and zero-point Energies -1190.686461 Eh
Sum of electronic and thermal Energies -1190.657375 Eh
Sum of electronic and thermal Enthalpies -1190.656430 Eh
Sum of electronic and thermal Free Energies -1190.751522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4408 1.8298 0.9405 4.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5997 -164.3489 -155.8635 -1.4029 10.8725 4.2324

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