GENERAL INFO

Title: 000032514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -862.751795729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3254 0.4807 0.5010 4.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2567 -120.5770 -128.0125 -3.4637 -3.6332 -7.9061

JOB |

Energies

Energy Value Units
SCF Done: -862.751818889 Eh
Zero-point correction 0.369576 Eh
Thermal correction to Energy 0.390988 Eh
Thermal correction to Enthalpy 0.391932 Eh
Thermal correction to Gibbs Free Energy 0.316375 Eh
Sum of electronic and zero-point Energies -862.382243 Eh
Sum of electronic and thermal Energies -862.360831 Eh
Sum of electronic and thermal Enthalpies -862.359887 Eh
Sum of electronic and thermal Free Energies -862.435444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3294 -0.0167 0.6669 4.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8841 -115.8399 -132.6435 -0.0983 -5.1998 2.1950

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