GENERAL INFO

Title: 000169183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -591.572336200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2229 1.2428 0.3175 3.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9029 -74.9203 -89.6299 0.8357 3.8172 -2.0145

JOB |

Energies

Energy Value Units
SCF Done: -591.572372960 Eh
Zero-point correction 0.244251 Eh
Thermal correction to Energy 0.256621 Eh
Thermal correction to Enthalpy 0.257566 Eh
Thermal correction to Gibbs Free Energy 0.204813 Eh
Sum of electronic and zero-point Energies -591.328122 Eh
Sum of electronic and thermal Energies -591.315752 Eh
Sum of electronic and thermal Enthalpies -591.314807 Eh
Sum of electronic and thermal Free Energies -591.367560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2373 -1.1565 0.4742 3.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0691 -74.6950 -89.9506 -0.0503 -3.6543 -0.0405

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