GENERAL INFO

Title: 000211745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125749
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: -666.540592358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6202 0.6622 1.3740 2.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5123 -84.1047 -96.3888 -9.9192 0.8906 -0.3318

JOB |

Energies

Energy Value Units
SCF Done: -666.540578542 Eh
Zero-point correction 0.231134 Eh
Thermal correction to Energy 0.245500 Eh
Thermal correction to Enthalpy 0.246444 Eh
Thermal correction to Gibbs Free Energy 0.187607 Eh
Sum of electronic and zero-point Energies -666.309444 Eh
Sum of electronic and thermal Energies -666.295079 Eh
Sum of electronic and thermal Enthalpies -666.294135 Eh
Sum of electronic and thermal Free Energies -666.352972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6309 -0.5106 1.4249 2.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8265 -84.1136 -96.4675 -9.8512 0.0027 -0.8969

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