GENERAL INFO

Title: 000052206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.810349364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6884 -2.1570 -0.0292 2.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4952 -49.4113 -78.8548 -2.1166 2.7766 2.5411

JOB |

Energies

Energy Value Units
SCF Done: -552.810354763 Eh
Zero-point correction 0.229290 Eh
Thermal correction to Energy 0.241780 Eh
Thermal correction to Enthalpy 0.242724 Eh
Thermal correction to Gibbs Free Energy 0.191046 Eh
Sum of electronic and zero-point Energies -552.581065 Eh
Sum of electronic and thermal Energies -552.568575 Eh
Sum of electronic and thermal Enthalpies -552.567631 Eh
Sum of electronic and thermal Free Energies -552.619309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2764 -2.2070 0.0162 2.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7188 -49.5218 -78.7294 2.0599 2.3578 -3.3294

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