GENERAL INFO

Title: 000181960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105831
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: -747.491414324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3209 -1.4957 -1.0156 1.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1288 -90.5525 -117.9089 -4.9597 -2.0002 2.6132

JOB |

Energies

Energy Value Units
SCF Done: -747.491427053 Eh
Zero-point correction 0.254240 Eh
Thermal correction to Energy 0.267951 Eh
Thermal correction to Enthalpy 0.268895 Eh
Thermal correction to Gibbs Free Energy 0.214462 Eh
Sum of electronic and zero-point Energies -747.237187 Eh
Sum of electronic and thermal Energies -747.223476 Eh
Sum of electronic and thermal Enthalpies -747.222532 Eh
Sum of electronic and thermal Free Energies -747.276966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3329 1.5013 1.0035 1.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0632 -90.7481 -117.9341 4.9355 2.0323 2.3259

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