GENERAL INFO

Title: 000112855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -590.424338656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9359 -2.9784 1.3307 3.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1472 -72.3665 -86.5142 -4.3564 1.2338 -0.5575

JOB |

Energies

Energy Value Units
SCF Done: -590.424338003 Eh
Zero-point correction 0.218977 Eh
Thermal correction to Energy 0.232613 Eh
Thermal correction to Enthalpy 0.233557 Eh
Thermal correction to Gibbs Free Energy 0.177351 Eh
Sum of electronic and zero-point Energies -590.205361 Eh
Sum of electronic and thermal Energies -590.191725 Eh
Sum of electronic and thermal Enthalpies -590.190781 Eh
Sum of electronic and thermal Free Energies -590.246987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9426 2.9804 -1.3215 3.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1587 -72.5426 -86.4848 4.3814 -1.3156 -0.5417

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