GENERAL INFO

Title: 000031923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 35 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1022.14237140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4481 -0.8219 -0.3592 1.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1568 -151.4226 -150.8871 -0.2299 -2.7311 -2.5102

JOB |

Energies

Energy Value Units
SCF Done: -1022.14235407 Eh
Zero-point correction 0.534259 Eh
Thermal correction to Energy 0.557763 Eh
Thermal correction to Enthalpy 0.558708 Eh
Thermal correction to Gibbs Free Energy 0.477497 Eh
Sum of electronic and zero-point Energies -1021.608095 Eh
Sum of electronic and thermal Energies -1021.584591 Eh
Sum of electronic and thermal Enthalpies -1021.583646 Eh
Sum of electronic and thermal Free Energies -1021.664857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4553 0.8025 0.3731 1.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5200 -151.5201 -150.6378 0.2812 2.6703 -2.5351

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