GENERAL INFO

Title: 000245473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H33NO3
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: -1137.06093188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7924 1.5624 -2.1026 3.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4067 -161.1091 -155.9751 4.1647 -17.4259 -2.3348

JOB |

Energies

Energy Value Units
SCF Done: -1137.06097272 Eh
Zero-point correction 0.511357 Eh
Thermal correction to Energy 0.537255 Eh
Thermal correction to Enthalpy 0.538199 Eh
Thermal correction to Gibbs Free Energy 0.456734 Eh
Sum of electronic and zero-point Energies -1136.549616 Eh
Sum of electronic and thermal Energies -1136.523718 Eh
Sum of electronic and thermal Enthalpies -1136.522773 Eh
Sum of electronic and thermal Free Energies -1136.604239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8267 -1.6009 -2.0434 3.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1626 -161.1221 -156.1679 5.5849 17.3744 2.1856

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