GENERAL INFO

Title: 000115499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 3 O 1
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: -1020.02646942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7952 2.1783 -3.2190 4.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0413 -144.5224 -152.0403 -1.5278 2.6681 1.1208

JOB |

Energies

Energy Value Units
SCF Done: -1020.02644665 Eh
Zero-point correction 0.498604 Eh
Thermal correction to Energy 0.524911 Eh
Thermal correction to Enthalpy 0.525855 Eh
Thermal correction to Gibbs Free Energy 0.436941 Eh
Sum of electronic and zero-point Energies -1019.527843 Eh
Sum of electronic and thermal Energies -1019.501536 Eh
Sum of electronic and thermal Enthalpies -1019.500591 Eh
Sum of electronic and thermal Free Energies -1019.589505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5882 2.6977 -2.9218 4.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2179 -145.6529 -151.6705 -2.0902 2.6106 2.4968

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