GENERAL INFO

Title: 000234117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2
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: -764.638967673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0431 5.8584 0.0157 5.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1393 -116.9096 -102.9768 0.4315 -5.6854 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -764.638957000 Eh
Zero-point correction 0.257993 Eh
Thermal correction to Energy 0.274901 Eh
Thermal correction to Enthalpy 0.275845 Eh
Thermal correction to Gibbs Free Energy 0.212602 Eh
Sum of electronic and zero-point Energies -764.380964 Eh
Sum of electronic and thermal Energies -764.364056 Eh
Sum of electronic and thermal Enthalpies -764.363112 Eh
Sum of electronic and thermal Free Energies -764.426355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 5.8586 0.0006 5.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8226 -118.0422 -103.2970 0.0145 -7.3501 -0.0032

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