GENERAL INFO

Title: 000074933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1
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: -598.756509278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0500 -2.9558 -0.3842 2.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9789 -104.3769 -82.5462 -0.2210 -0.1175 -0.4768

JOB |

Energies

Energy Value Units
SCF Done: -598.756527701 Eh
Zero-point correction 0.289850 Eh
Thermal correction to Energy 0.306297 Eh
Thermal correction to Enthalpy 0.307241 Eh
Thermal correction to Gibbs Free Energy 0.243225 Eh
Sum of electronic and zero-point Energies -598.466678 Eh
Sum of electronic and thermal Energies -598.450231 Eh
Sum of electronic and thermal Enthalpies -598.449287 Eh
Sum of electronic and thermal Free Energies -598.513303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0183 -2.9676 -0.2820 2.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9759 -104.6757 -82.5328 -0.0658 -0.1192 0.2971

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