GENERAL INFO

Title: 000023484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -515.505619672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3903 -0.7435 -0.4348 1.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0994 -75.0737 -73.4334 -3.4957 1.8497 -0.4003

JOB |

Energies

Energy Value Units
SCF Done: -515.505608988 Eh
Zero-point correction 0.227309 Eh
Thermal correction to Energy 0.241102 Eh
Thermal correction to Enthalpy 0.242046 Eh
Thermal correction to Gibbs Free Energy 0.187275 Eh
Sum of electronic and zero-point Energies -515.278300 Eh
Sum of electronic and thermal Energies -515.264507 Eh
Sum of electronic and thermal Enthalpies -515.263563 Eh
Sum of electronic and thermal Free Energies -515.318334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3889 -0.6972 0.5093 1.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1733 -75.0007 -73.5685 3.5791 1.2438 0.5113

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