GENERAL INFO

Title: 000225019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO
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: -984.366671797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6069 0.6357 -0.6300 1.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4416 -137.9171 -141.3703 3.3718 -0.5192 1.5724

JOB |

Energies

Energy Value Units
SCF Done: -984.366609495 Eh
Zero-point correction 0.456203 Eh
Thermal correction to Energy 0.479820 Eh
Thermal correction to Enthalpy 0.480764 Eh
Thermal correction to Gibbs Free Energy 0.399940 Eh
Sum of electronic and zero-point Energies -983.910407 Eh
Sum of electronic and thermal Energies -983.886790 Eh
Sum of electronic and thermal Enthalpies -983.885846 Eh
Sum of electronic and thermal Free Energies -983.966669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1662 -1.3273 0.5121 1.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3124 -141.6484 -141.1974 2.1513 1.9230 -0.5965

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