GENERAL INFO

Title: 000059976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 N 2 O 3
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: -1154.29901949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8689 3.5852 0.5235 4.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6748 -161.6524 -159.0571 -1.8347 -0.0985 -2.3054

JOB |

Energies

Energy Value Units
SCF Done: -1154.29874955 Eh
Zero-point correction 0.519529 Eh
Thermal correction to Energy 0.547249 Eh
Thermal correction to Enthalpy 0.548193 Eh
Thermal correction to Gibbs Free Energy 0.456823 Eh
Sum of electronic and zero-point Energies -1153.779220 Eh
Sum of electronic and thermal Energies -1153.751501 Eh
Sum of electronic and thermal Enthalpies -1153.750556 Eh
Sum of electronic and thermal Free Energies -1153.841926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1761 3.3448 -0.2945 4.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6804 -162.4914 -158.6450 3.5917 0.4638 1.9457

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