GENERAL INFO

Title: 000209115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -708.178571319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4568 3.6669 -0.4542 5.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2822 -104.3849 -102.1499 3.7490 -5.4299 2.0575

JOB |

Energies

Energy Value Units
SCF Done: -708.178522094 Eh
Zero-point correction 0.306844 Eh
Thermal correction to Energy 0.321863 Eh
Thermal correction to Enthalpy 0.322807 Eh
Thermal correction to Gibbs Free Energy 0.263409 Eh
Sum of electronic and zero-point Energies -707.871679 Eh
Sum of electronic and thermal Energies -707.856659 Eh
Sum of electronic and thermal Enthalpies -707.855715 Eh
Sum of electronic and thermal Free Energies -707.915113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4585 -3.6681 0.4301 5.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7770 -105.3549 -101.2367 5.7189 4.4175 -1.2896

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