GENERAL INFO

Title: 000289476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183364
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: -633.293519656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4026 1.0382 -0.0006 3.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3279 -79.0306 -99.0774 -6.4172 0.0001 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -633.293520275 Eh
Zero-point correction 0.234007 Eh
Thermal correction to Energy 0.247026 Eh
Thermal correction to Enthalpy 0.247970 Eh
Thermal correction to Gibbs Free Energy 0.194512 Eh
Sum of electronic and zero-point Energies -633.059514 Eh
Sum of electronic and thermal Energies -633.046494 Eh
Sum of electronic and thermal Enthalpies -633.045550 Eh
Sum of electronic and thermal Free Energies -633.099008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3962 1.0588 0.0006 3.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2328 -79.1175 -99.0774 6.5447 0.0005 -0.0020

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