GENERAL INFO

Title: 000163890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 6
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: -1021.47613954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9936 1.8546 0.4558 2.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0883 -129.2781 -144.3389 -25.9858 -0.1226 -3.9031

JOB |

Energies

Energy Value Units
SCF Done: -1021.47614988 Eh
Zero-point correction 0.288924 Eh
Thermal correction to Energy 0.307480 Eh
Thermal correction to Enthalpy 0.308424 Eh
Thermal correction to Gibbs Free Energy 0.239755 Eh
Sum of electronic and zero-point Energies -1021.187226 Eh
Sum of electronic and thermal Energies -1021.168670 Eh
Sum of electronic and thermal Enthalpies -1021.167726 Eh
Sum of electronic and thermal Free Energies -1021.236395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8706 -1.9964 0.3685 2.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4053 -133.0288 -144.1889 -26.2271 -0.2919 3.1464

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