GENERAL INFO

Title: 000174582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4
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: -954.919982908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4238 -1.4650 -0.7812 5.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1784 -125.1403 -138.8401 -8.9656 -1.3268 0.0332

JOB |

Energies

Energy Value Units
SCF Done: -954.919953198 Eh
Zero-point correction 0.375954 Eh
Thermal correction to Energy 0.395473 Eh
Thermal correction to Enthalpy 0.396418 Eh
Thermal correction to Gibbs Free Energy 0.326060 Eh
Sum of electronic and zero-point Energies -954.543999 Eh
Sum of electronic and thermal Energies -954.524480 Eh
Sum of electronic and thermal Enthalpies -954.523536 Eh
Sum of electronic and thermal Free Energies -954.593893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5432 -1.0103 -0.6540 5.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4828 -123.5978 -138.7836 -8.4520 -1.0905 -0.5480

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