GENERAL INFO

Title: 000282402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N
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: -633.301168517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0629 -2.6597 0.0015 2.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9305 -82.2680 -93.1806 -7.3947 0.0051 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -633.301157332 Eh
Zero-point correction 0.233789 Eh
Thermal correction to Energy 0.245295 Eh
Thermal correction to Enthalpy 0.246240 Eh
Thermal correction to Gibbs Free Energy 0.195961 Eh
Sum of electronic and zero-point Energies -633.067368 Eh
Sum of electronic and thermal Energies -633.055862 Eh
Sum of electronic and thermal Enthalpies -633.054918 Eh
Sum of electronic and thermal Free Energies -633.105196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0095 2.6606 0.0000 2.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5275 -82.9461 -93.1803 7.4587 -0.0011 0.0002

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