GENERAL INFO

Title: 000040290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25742
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: -1154.28695270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3599 0.6452 1.2453 2.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2502 -141.5702 -159.8376 3.3404 -2.0879 3.3364

JOB |

Energies

Energy Value Units
SCF Done: -1154.28682579 Eh
Zero-point correction 0.519304 Eh
Thermal correction to Energy 0.546705 Eh
Thermal correction to Enthalpy 0.547649 Eh
Thermal correction to Gibbs Free Energy 0.458406 Eh
Sum of electronic and zero-point Energies -1153.767522 Eh
Sum of electronic and thermal Energies -1153.740121 Eh
Sum of electronic and thermal Enthalpies -1153.739177 Eh
Sum of electronic and thermal Free Energies -1153.828420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4896 -0.4558 -1.0613 2.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7833 -140.6450 -160.3857 -0.9519 2.4593 2.0218

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