GENERAL INFO

Title: 000020624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 2
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: -1059.47213948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2722 -1.8861 -0.0985 2.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6175 -144.9636 -143.0360 14.3665 6.5506 5.1877

JOB |

Energies

Energy Value Units
SCF Done: -1059.47205700 Eh
Zero-point correction 0.461401 Eh
Thermal correction to Energy 0.485845 Eh
Thermal correction to Enthalpy 0.486790 Eh
Thermal correction to Gibbs Free Energy 0.405088 Eh
Sum of electronic and zero-point Energies -1059.010656 Eh
Sum of electronic and thermal Energies -1058.986212 Eh
Sum of electronic and thermal Enthalpies -1058.985267 Eh
Sum of electronic and thermal Free Energies -1059.066969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2759 1.8058 0.5348 2.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0293 -141.4983 -145.7778 14.3906 -1.1821 -5.6040

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