GENERAL INFO

Title: 000005229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1187.91121908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5515 11.5033 -2.9244 16.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6447 -48.4123 -148.9263 42.5955 5.1906 9.8388

JOB |

Energies

Energy Value Units
SCF Done: -1187.91117788 Eh
Zero-point correction 0.448806 Eh
Thermal correction to Energy 0.475300 Eh
Thermal correction to Enthalpy 0.476244 Eh
Thermal correction to Gibbs Free Energy 0.386556 Eh
Sum of electronic and zero-point Energies -1187.462371 Eh
Sum of electronic and thermal Energies -1187.435878 Eh
Sum of electronic and thermal Enthalpies -1187.434934 Eh
Sum of electronic and thermal Free Energies -1187.524622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3096 12.6880 -2.8721 16.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3185 -40.6110 -148.8045 37.9640 3.9768 11.3950

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