GENERAL INFO

Title: 000041613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27319
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: -1154.29251237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7010 -0.6977 -1.1569 2.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2027 -154.6348 -161.2660 -7.1706 -6.2260 0.1450

JOB |

Energies

Energy Value Units
SCF Done: -1154.29253254 Eh
Zero-point correction 0.520316 Eh
Thermal correction to Energy 0.547712 Eh
Thermal correction to Enthalpy 0.548657 Eh
Thermal correction to Gibbs Free Energy 0.458459 Eh
Sum of electronic and zero-point Energies -1153.772217 Eh
Sum of electronic and thermal Energies -1153.744820 Eh
Sum of electronic and thermal Enthalpies -1153.743876 Eh
Sum of electronic and thermal Free Energies -1153.834074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6939 -1.0146 0.9069 2.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3356 -155.0642 -160.5360 8.7712 -3.1906 1.7259

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