GENERAL INFO

Title: 000197970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 35 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: -987.957388334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4229 -2.2891 -1.3466 3.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6398 -151.5227 -151.5192 12.6916 0.0419 -1.2188

JOB |

Energies

Energy Value Units
SCF Done: -987.957392523 Eh
Zero-point correction 0.522284 Eh
Thermal correction to Energy 0.548761 Eh
Thermal correction to Enthalpy 0.549706 Eh
Thermal correction to Gibbs Free Energy 0.460200 Eh
Sum of electronic and zero-point Energies -987.435108 Eh
Sum of electronic and thermal Energies -987.408631 Eh
Sum of electronic and thermal Enthalpies -987.407687 Eh
Sum of electronic and thermal Free Energies -987.497192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4214 2.2540 1.4072 3.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1651 -151.8450 -151.5625 -13.1275 -0.5281 -1.3093

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