GENERAL INFO

Title: 000083091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -553.515504392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0884 -0.1165 0.3658 3.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1501 -80.9795 -73.4978 0.1964 1.2887 -3.2319

JOB |

Energies

Energy Value Units
SCF Done: -553.515480201 Eh
Zero-point correction 0.234854 Eh
Thermal correction to Energy 0.248292 Eh
Thermal correction to Enthalpy 0.249237 Eh
Thermal correction to Gibbs Free Energy 0.193377 Eh
Sum of electronic and zero-point Energies -553.280627 Eh
Sum of electronic and thermal Energies -553.267188 Eh
Sum of electronic and thermal Enthalpies -553.266244 Eh
Sum of electronic and thermal Free Energies -553.322103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0981 -0.2891 -0.0524 3.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3078 -73.3964 -81.1828 0.5460 0.3222 2.9862

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