GENERAL INFO

Title: 000225501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2
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: -688.590452229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8838 2.8851 1.2994 4.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6367 -97.8289 -98.4669 1.7755 -2.8065 -1.3160

JOB |

Energies

Energy Value Units
SCF Done: -688.590468162 Eh
Zero-point correction 0.250638 Eh
Thermal correction to Energy 0.264747 Eh
Thermal correction to Enthalpy 0.265692 Eh
Thermal correction to Gibbs Free Energy 0.206908 Eh
Sum of electronic and zero-point Energies -688.339830 Eh
Sum of electronic and thermal Energies -688.325721 Eh
Sum of electronic and thermal Enthalpies -688.324777 Eh
Sum of electronic and thermal Free Energies -688.383560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1935 2.8324 -0.3341 4.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5536 -99.3470 -97.4412 -0.9614 -2.9524 -0.4278

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