GENERAL INFO

Title: 000284016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3
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: -591.642466346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2694 2.8634 -2.8822 4.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0400 -79.7761 -78.8981 -1.8872 -5.7651 -8.2401

JOB |

Energies

Energy Value Units
SCF Done: -591.642488078 Eh
Zero-point correction 0.243602 Eh
Thermal correction to Energy 0.257030 Eh
Thermal correction to Enthalpy 0.257974 Eh
Thermal correction to Gibbs Free Energy 0.202156 Eh
Sum of electronic and zero-point Energies -591.398886 Eh
Sum of electronic and thermal Energies -591.385458 Eh
Sum of electronic and thermal Enthalpies -591.384514 Eh
Sum of electronic and thermal Free Energies -591.440332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2562 -3.3843 2.2606 4.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9211 -75.9330 -84.0740 3.5162 3.4906 -7.2341

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