GENERAL INFO

Title: 000207851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 36 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -988.350551551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6516 1.2626 0.5767 9.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3358 -126.2258 -130.9873 -3.9004 -2.0472 -0.0468

JOB |

Energies

Energy Value Units
SCF Done: -988.350605578 Eh
Zero-point correction 0.541421 Eh
Thermal correction to Energy 0.565390 Eh
Thermal correction to Enthalpy 0.566335 Eh
Thermal correction to Gibbs Free Energy 0.488024 Eh
Sum of electronic and zero-point Energies -987.809184 Eh
Sum of electronic and thermal Energies -987.785215 Eh
Sum of electronic and thermal Enthalpies -987.784271 Eh
Sum of electronic and thermal Free Energies -987.862582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0997 -1.1819 -0.5445 9.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6552 -126.1368 -130.9596 4.7612 1.7476 -0.3046

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