GENERAL INFO

Title: 000236963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H33N3O3
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: -1170.36473904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9945 4.0354 -1.7645 5.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4564 -153.8742 -167.1211 -0.0120 3.1183 5.5926

JOB |

Energies

Energy Value Units
SCF Done: -1170.36461741 Eh
Zero-point correction 0.504104 Eh
Thermal correction to Energy 0.533667 Eh
Thermal correction to Enthalpy 0.534611 Eh
Thermal correction to Gibbs Free Energy 0.440447 Eh
Sum of electronic and zero-point Energies -1169.860513 Eh
Sum of electronic and thermal Energies -1169.830950 Eh
Sum of electronic and thermal Enthalpies -1169.830006 Eh
Sum of electronic and thermal Free Energies -1169.924170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9697 4.2378 1.2616 5.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4077 -156.7846 -164.6671 0.4722 5.6095 -7.2379

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