GENERAL INFO

Title: 000149785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -666.593352992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3230 -0.2168 0.0373 2.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8230 -82.4504 -100.4037 -2.4324 -1.8446 2.5098

JOB |

Energies

Energy Value Units
SCF Done: -666.593357846 Eh
Zero-point correction 0.234170 Eh
Thermal correction to Energy 0.247527 Eh
Thermal correction to Enthalpy 0.248471 Eh
Thermal correction to Gibbs Free Energy 0.194890 Eh
Sum of electronic and zero-point Energies -666.359188 Eh
Sum of electronic and thermal Energies -666.345831 Eh
Sum of electronic and thermal Enthalpies -666.344887 Eh
Sum of electronic and thermal Free Energies -666.398468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3160 0.2709 -0.0921 2.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4136 -82.3666 -100.5014 2.2370 2.3672 1.7128

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