GENERAL INFO

Title: 000290640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11N
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: -670.157132893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8016 -2.8173 0.0004 4.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2031 -93.1806 -104.0196 14.2464 -0.0008 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -670.157147966 Eh
Zero-point correction 0.217640 Eh
Thermal correction to Energy 0.230629 Eh
Thermal correction to Enthalpy 0.231573 Eh
Thermal correction to Gibbs Free Energy 0.178542 Eh
Sum of electronic and zero-point Energies -669.939508 Eh
Sum of electronic and thermal Energies -669.926519 Eh
Sum of electronic and thermal Enthalpies -669.925575 Eh
Sum of electronic and thermal Free Energies -669.978606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6426 -3.0202 -0.0004 4.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8492 -94.6256 -104.0195 -14.1807 -0.0006 0.0006

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