GENERAL INFO

Title: 000208622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -627.284716583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9771 0.6791 1.4342 1.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2967 -77.7336 -89.9269 -10.5631 -0.2579 -0.4474

JOB |

Energies

Energy Value Units
SCF Done: -627.284708752 Eh
Zero-point correction 0.204303 Eh
Thermal correction to Energy 0.216718 Eh
Thermal correction to Enthalpy 0.217663 Eh
Thermal correction to Gibbs Free Energy 0.164208 Eh
Sum of electronic and zero-point Energies -627.080405 Eh
Sum of electronic and thermal Energies -627.067990 Eh
Sum of electronic and thermal Enthalpies -627.067046 Eh
Sum of electronic and thermal Free Energies -627.120501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9804 -0.5548 1.4847 1.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5027 -77.5706 -90.0699 -10.3802 1.1413 -0.5616

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