GENERAL INFO

Title: 000218290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3
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: -786.655146076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7171 2.8608 1.0001 3.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1103 -108.6916 -119.5621 -0.9645 2.2229 -0.5162

JOB |

Energies

Energy Value Units
SCF Done: -786.655188865 Eh
Zero-point correction 0.361211 Eh
Thermal correction to Energy 0.379811 Eh
Thermal correction to Enthalpy 0.380756 Eh
Thermal correction to Gibbs Free Energy 0.313748 Eh
Sum of electronic and zero-point Energies -786.293978 Eh
Sum of electronic and thermal Energies -786.275378 Eh
Sum of electronic and thermal Enthalpies -786.274433 Eh
Sum of electronic and thermal Free Energies -786.341441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4525 -2.9535 1.1402 3.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5230 -109.4182 -119.6872 -1.0818 -2.1711 0.4814

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