GENERAL INFO

Title: 000199127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 O 1
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: -946.291553214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3269 1.7625 -0.8490 2.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3384 -130.9972 -147.1621 -7.1832 6.6064 -0.9945

JOB |

Energies

Energy Value Units
SCF Done: -946.291538772 Eh
Zero-point correction 0.448736 Eh
Thermal correction to Energy 0.473051 Eh
Thermal correction to Enthalpy 0.473996 Eh
Thermal correction to Gibbs Free Energy 0.388187 Eh
Sum of electronic and zero-point Energies -945.842802 Eh
Sum of electronic and thermal Energies -945.818487 Eh
Sum of electronic and thermal Enthalpies -945.817543 Eh
Sum of electronic and thermal Free Energies -945.903352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3444 1.8782 0.5032 2.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2193 -131.5432 -146.7320 7.5764 5.2273 -2.0515

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