GENERAL INFO

Title: 000020866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14738
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: -666.545723857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3895 3.3530 -0.6362 3.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0430 -83.1017 -100.1608 7.2269 -2.5927 -0.1656

JOB |

Energies

Energy Value Units
SCF Done: -666.545723987 Eh
Zero-point correction 0.234381 Eh
Thermal correction to Energy 0.247522 Eh
Thermal correction to Enthalpy 0.248466 Eh
Thermal correction to Gibbs Free Energy 0.193966 Eh
Sum of electronic and zero-point Energies -666.311343 Eh
Sum of electronic and thermal Energies -666.298202 Eh
Sum of electronic and thermal Enthalpies -666.297258 Eh
Sum of electronic and thermal Free Energies -666.351758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3986 -3.2938 0.8795 3.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3867 -83.4567 -100.0400 -6.5043 3.0294 -1.3670

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