GENERAL INFO

Title: 000282903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO2
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: -944.170790802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4204 -2.5534 2.6272 3.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9928 -128.9392 -132.2018 -27.4567 1.0828 6.3592

JOB |

Energies

Energy Value Units
SCF Done: -944.170730068 Eh
Zero-point correction 0.424926 Eh
Thermal correction to Energy 0.445194 Eh
Thermal correction to Enthalpy 0.446138 Eh
Thermal correction to Gibbs Free Energy 0.377772 Eh
Sum of electronic and zero-point Energies -943.745804 Eh
Sum of electronic and thermal Energies -943.725536 Eh
Sum of electronic and thermal Enthalpies -943.724592 Eh
Sum of electronic and thermal Free Energies -943.792958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4257 -2.6300 2.5493 3.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7608 -129.7472 -131.9345 -27.8083 -0.0050 6.3939

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