GENERAL INFO

Title: 000206514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2
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: -802.752983199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8835 -2.8998 0.1444 3.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2911 -107.2073 -117.8484 -2.7781 0.0992 -6.0747

JOB |

Energies

Energy Value Units
SCF Done: -802.752975673 Eh
Zero-point correction 0.269234 Eh
Thermal correction to Energy 0.284126 Eh
Thermal correction to Enthalpy 0.285070 Eh
Thermal correction to Gibbs Free Energy 0.227299 Eh
Sum of electronic and zero-point Energies -802.483741 Eh
Sum of electronic and thermal Energies -802.468850 Eh
Sum of electronic and thermal Enthalpies -802.467905 Eh
Sum of electronic and thermal Free Energies -802.525677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9065 -2.8210 -0.6180 3.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3924 -105.1901 -120.1988 -2.4703 -0.5993 -2.6696

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