GENERAL INFO

Title: 000058032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35608
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: -1154.28528623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2224 3.8929 -2.0189 4.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8593 -159.6691 -160.0734 -21.1789 5.8679 -2.9064

JOB |

Energies

Energy Value Units
SCF Done: -1154.28529691 Eh
Zero-point correction 0.519904 Eh
Thermal correction to Energy 0.548305 Eh
Thermal correction to Enthalpy 0.549249 Eh
Thermal correction to Gibbs Free Energy 0.458284 Eh
Sum of electronic and zero-point Energies -1153.765393 Eh
Sum of electronic and thermal Energies -1153.736992 Eh
Sum of electronic and thermal Enthalpies -1153.736048 Eh
Sum of electronic and thermal Free Energies -1153.827013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2221 4.0031 1.7919 4.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5505 -159.2851 -160.5642 22.2617 4.1337 2.4021

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