GENERAL INFO

Title: 000031793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 1 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: -1135.84304952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5222 1.0792 -1.2648 3.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7672 -152.5382 -153.3614 17.7040 -4.8384 2.6497

JOB |

Energies

Energy Value Units
SCF Done: -1135.84290385 Eh
Zero-point correction 0.488566 Eh
Thermal correction to Energy 0.513216 Eh
Thermal correction to Enthalpy 0.514160 Eh
Thermal correction to Gibbs Free Energy 0.430150 Eh
Sum of electronic and zero-point Energies -1135.354338 Eh
Sum of electronic and thermal Energies -1135.329688 Eh
Sum of electronic and thermal Enthalpies -1135.328744 Eh
Sum of electronic and thermal Free Energies -1135.412753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9524 -0.5116 -0.3965 3.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8437 -145.0596 -151.0698 15.8577 2.5311 3.2179

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