GENERAL INFO

Title: 000227149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3
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: -666.577208434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2941 0.0516 -0.0016 1.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0396 -76.3021 -103.5851 3.3791 0.0494 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -666.577208856 Eh
Zero-point correction 0.231971 Eh
Thermal correction to Energy 0.246127 Eh
Thermal correction to Enthalpy 0.247071 Eh
Thermal correction to Gibbs Free Energy 0.192465 Eh
Sum of electronic and zero-point Energies -666.345238 Eh
Sum of electronic and thermal Energies -666.331082 Eh
Sum of electronic and thermal Enthalpies -666.330138 Eh
Sum of electronic and thermal Free Energies -666.384744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2936 -0.0623 -0.0016 1.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0994 -76.3555 -103.5850 3.1403 -0.0494 -0.0077

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