GENERAL INFO

Title: 000041605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1115.04168875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3989 -3.6971 0.8051 4.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4142 -150.6994 -152.7878 15.3366 2.1680 0.6580

JOB |

Energies

Energy Value Units
SCF Done: -1115.04159943 Eh
Zero-point correction 0.492355 Eh
Thermal correction to Energy 0.519045 Eh
Thermal correction to Enthalpy 0.519989 Eh
Thermal correction to Gibbs Free Energy 0.430659 Eh
Sum of electronic and zero-point Energies -1114.549245 Eh
Sum of electronic and thermal Energies -1114.522555 Eh
Sum of electronic and thermal Enthalpies -1114.521610 Eh
Sum of electronic and thermal Free Energies -1114.610940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6284 3.6268 -0.6853 4.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0020 -149.1152 -152.6268 -16.7046 -2.8489 1.0874

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