GENERAL INFO

Title: 000053313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -856.827327282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4777 -0.4869 -0.1742 0.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9691 -102.8212 -119.9885 -2.3801 4.5594 -7.1633

JOB |

Energies

Energy Value Units
SCF Done: -856.827364777 Eh
Zero-point correction 0.262766 Eh
Thermal correction to Energy 0.278263 Eh
Thermal correction to Enthalpy 0.279208 Eh
Thermal correction to Gibbs Free Energy 0.219294 Eh
Sum of electronic and zero-point Energies -856.564599 Eh
Sum of electronic and thermal Energies -856.549101 Eh
Sum of electronic and thermal Enthalpies -856.548157 Eh
Sum of electronic and thermal Free Energies -856.608070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6134 -0.2572 0.2304 0.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7762 -107.4768 -121.4933 14.3216 4.8872 2.8336

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