GENERAL INFO

Title: 000070851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1
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: -747.473912674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4273 -0.0017 -0.0003 2.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5308 -105.5152 -110.1659 0.0098 -0.0013 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -747.473912677 Eh
Zero-point correction 0.252591 Eh
Thermal correction to Energy 0.265560 Eh
Thermal correction to Enthalpy 0.266504 Eh
Thermal correction to Gibbs Free Energy 0.212836 Eh
Sum of electronic and zero-point Energies -747.221322 Eh
Sum of electronic and thermal Energies -747.208353 Eh
Sum of electronic and thermal Enthalpies -747.207409 Eh
Sum of electronic and thermal Free Energies -747.261076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4273 -0.0001 0.0003 2.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6472 -105.5152 -110.1659 -0.0008 -0.0015 0.0093

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