GENERAL INFO

Title: 44__ethy_dimethylaniline_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477855
Program: Gaussian 16 EM64W-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H14BN
Calculation type: Single point Minimum
Method(s): WB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -545.130169253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6768 -10.2146 -0.5099 10.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7059 -108.2635 -84.9054 -50.7843 -5.6961 0.8496

JOB |

Energies

Energy Value Units
SCF Done: -545.130169253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6768 -10.2146 -0.5099 10.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7059 -108.2635 -84.9054 -50.7843 -5.6961 0.8496

JOB |

Energies

Energy Value Units
SCF Done: -545.130169253 Eh
Zero-point correction 0.230726 Eh
Thermal correction to Energy 0.244978 Eh
Thermal correction to Enthalpy 0.245922 Eh
Thermal correction to Gibbs Free Energy 0.189631 Eh
Sum of electronic and zero-point Energies -544.899444 Eh
Sum of electronic and thermal Energies -544.885191 Eh
Sum of electronic and thermal Enthalpies -544.884247 Eh
Sum of electronic and thermal Free Energies -544.940539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6768 -10.2146 -0.5099 10.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7059 -108.2635 -84.9054 -50.7843 -5.6961 0.8496

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