GENERAL INFO

Title: 000265342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17N3
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: -478.555470913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4173 2.1143 1.9396 3.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5889 -68.2349 -71.1408 0.3163 1.0234 -1.0272

JOB |

Energies

Energy Value Units
SCF Done: -478.555458789 Eh
Zero-point correction 0.242779 Eh
Thermal correction to Energy 0.256535 Eh
Thermal correction to Enthalpy 0.257479 Eh
Thermal correction to Gibbs Free Energy 0.203004 Eh
Sum of electronic and zero-point Energies -478.312680 Eh
Sum of electronic and thermal Energies -478.298924 Eh
Sum of electronic and thermal Enthalpies -478.297980 Eh
Sum of electronic and thermal Free Energies -478.352455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4576 2.0728 1.9543 3.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5619 -68.1770 -71.6040 0.2628 0.5754 -1.1712

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