GENERAL INFO

Title: 000258555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160921
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: -633.306127968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4906 0.9162 0.1008 1.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8765 -84.3108 -95.6899 -0.3863 0.3390 8.0813

JOB |

Energies

Energy Value Units
SCF Done: -633.306155288 Eh
Zero-point correction 0.234589 Eh
Thermal correction to Energy 0.247405 Eh
Thermal correction to Enthalpy 0.248349 Eh
Thermal correction to Gibbs Free Energy 0.195195 Eh
Sum of electronic and zero-point Energies -633.071566 Eh
Sum of electronic and thermal Energies -633.058750 Eh
Sum of electronic and thermal Enthalpies -633.057806 Eh
Sum of electronic and thermal Free Energies -633.110960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4949 -0.8709 -0.2798 1.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9113 -80.1394 -99.8203 -0.2243 -0.4234 -0.9172

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