GENERAL INFO

Title: 000127429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 33 N 1 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: -986.657531388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8916 0.3777 -0.2826 1.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8276 -137.8500 -152.1630 1.0439 0.5240 -2.3783

JOB |

Energies

Energy Value Units
SCF Done: -986.657532494 Eh
Zero-point correction 0.492061 Eh
Thermal correction to Energy 0.520315 Eh
Thermal correction to Enthalpy 0.521259 Eh
Thermal correction to Gibbs Free Energy 0.431753 Eh
Sum of electronic and zero-point Energies -986.165471 Eh
Sum of electronic and thermal Energies -986.137217 Eh
Sum of electronic and thermal Enthalpies -986.136273 Eh
Sum of electronic and thermal Free Energies -986.225780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8917 -0.3814 -0.2751 1.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6833 -137.7278 -152.2866 1.0655 -0.6345 1.9359

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