GENERAL INFO

Title: 000148444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80228
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: -666.479966105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2477 1.0628 0.9420 1.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3643 -89.8450 -89.7971 4.2854 1.2010 10.9790

JOB |

Energies

Energy Value Units
SCF Done: -666.479954005 Eh
Zero-point correction 0.231222 Eh
Thermal correction to Energy 0.244798 Eh
Thermal correction to Enthalpy 0.245742 Eh
Thermal correction to Gibbs Free Energy 0.189171 Eh
Sum of electronic and zero-point Energies -666.248732 Eh
Sum of electronic and thermal Energies -666.235156 Eh
Sum of electronic and thermal Enthalpies -666.234212 Eh
Sum of electronic and thermal Free Energies -666.290783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2240 1.4405 -0.0089 1.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3567 -78.7716 -101.0151 -3.8031 -0.1686 -0.1074

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