GENERAL INFO

Title: 000116821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 4
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: -723.054834354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0002 2.1923 2.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6010 -68.5180 -103.6067 0.0138 -0.0101 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -723.054834355 Eh
Zero-point correction 0.270884 Eh
Thermal correction to Energy 0.287207 Eh
Thermal correction to Enthalpy 0.288151 Eh
Thermal correction to Gibbs Free Energy 0.228330 Eh
Sum of electronic and zero-point Energies -722.783950 Eh
Sum of electronic and thermal Energies -722.767627 Eh
Sum of electronic and thermal Enthalpies -722.766683 Eh
Sum of electronic and thermal Free Energies -722.826504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0002 -2.1923 2.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6010 -68.5180 -103.7387 -0.0151 -0.0111 0.0084

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