GENERAL INFO

Title: 000071007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -597.604986128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3261 3.8362 -0.4446 4.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2742 -96.5475 -91.3035 8.0004 -0.5229 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -597.604917786 Eh
Zero-point correction 0.271536 Eh
Thermal correction to Energy 0.285761 Eh
Thermal correction to Enthalpy 0.286705 Eh
Thermal correction to Gibbs Free Energy 0.229732 Eh
Sum of electronic and zero-point Energies -597.333382 Eh
Sum of electronic and thermal Energies -597.319157 Eh
Sum of electronic and thermal Enthalpies -597.318212 Eh
Sum of electronic and thermal Free Energies -597.375186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2652 -3.8817 0.0671 4.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8873 -97.0543 -91.3597 -7.5900 -0.3314 -0.0069

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