GENERAL INFO

Title: 000019007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 N 1 O 2
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: -1024.23685056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.0621 -0.6377 -0.4809 18.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0231 -126.3539 -130.7400 -6.0139 4.1178 3.7889

JOB |

Energies

Energy Value Units
SCF Done: -1024.23667026 Eh
Zero-point correction 0.513915 Eh
Thermal correction to Energy 0.538643 Eh
Thermal correction to Enthalpy 0.539587 Eh
Thermal correction to Gibbs Free Energy 0.458130 Eh
Sum of electronic and zero-point Energies -1023.722756 Eh
Sum of electronic and thermal Energies -1023.698028 Eh
Sum of electronic and thermal Enthalpies -1023.697083 Eh
Sum of electronic and thermal Free Energies -1023.778540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5589 -1.7307 -0.9419 16.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4130 -122.9770 -133.8958 10.2879 0.2808 1.1290

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