GENERAL INFO

Title: 000264805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N3
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: -516.683425454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9363 4.1508 1.0622 4.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6569 -89.8745 -69.4907 -7.0255 0.7780 1.8913

JOB |

Energies

Energy Value Units
SCF Done: -516.683353869 Eh
Zero-point correction 0.253125 Eh
Thermal correction to Energy 0.266403 Eh
Thermal correction to Enthalpy 0.267347 Eh
Thermal correction to Gibbs Free Energy 0.213452 Eh
Sum of electronic and zero-point Energies -516.430229 Eh
Sum of electronic and thermal Energies -516.416951 Eh
Sum of electronic and thermal Enthalpies -516.416007 Eh
Sum of electronic and thermal Free Energies -516.469902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5599 -4.2961 -1.1048 4.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3736 -92.1148 -69.5271 5.2720 -0.4985 1.3765

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