GENERAL INFO

Title: 000195439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1079.09236486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0163 1.6207 0.2143 2.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7359 -156.9581 -150.0938 4.8475 12.9966 -0.2038

JOB |

Energies

Energy Value Units
SCF Done: -1079.09237696 Eh
Zero-point correction 0.519714 Eh
Thermal correction to Energy 0.543165 Eh
Thermal correction to Enthalpy 0.544109 Eh
Thermal correction to Gibbs Free Energy 0.470331 Eh
Sum of electronic and zero-point Energies -1078.572663 Eh
Sum of electronic and thermal Energies -1078.549212 Eh
Sum of electronic and thermal Enthalpies -1078.548268 Eh
Sum of electronic and thermal Free Energies -1078.622046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0242 1.6164 0.1694 2.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1629 -156.9943 -150.1329 5.3206 12.9451 0.0260

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