GENERAL INFO

Title: 000043339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29387
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: -1154.28523141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1852 2.6442 -0.4094 3.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3777 -159.8252 -160.8174 1.5957 2.3230 1.3702

JOB |

Energies

Energy Value Units
SCF Done: -1154.28515926 Eh
Zero-point correction 0.520534 Eh
Thermal correction to Energy 0.547734 Eh
Thermal correction to Enthalpy 0.548678 Eh
Thermal correction to Gibbs Free Energy 0.458466 Eh
Sum of electronic and zero-point Energies -1153.764625 Eh
Sum of electronic and thermal Energies -1153.737425 Eh
Sum of electronic and thermal Enthalpies -1153.736481 Eh
Sum of electronic and thermal Free Energies -1153.826693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4511 2.3916 0.4564 3.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8683 -160.3833 -160.9180 1.5256 2.6731 -1.3158

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