GENERAL INFO

Title: 000232954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N4
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: -912.015067265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0007 -0.0006 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5071 -112.3579 -135.0130 -0.2926 -0.1261 -1.8701

JOB |

Energies

Energy Value Units
SCF Done: -912.015047926 Eh
Zero-point correction 0.274490 Eh
Thermal correction to Energy 0.292396 Eh
Thermal correction to Enthalpy 0.293340 Eh
Thermal correction to Gibbs Free Energy 0.225066 Eh
Sum of electronic and zero-point Energies -911.740558 Eh
Sum of electronic and thermal Energies -911.722652 Eh
Sum of electronic and thermal Enthalpies -911.721708 Eh
Sum of electronic and thermal Free Energies -911.789982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0006 0.0007 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5065 -112.2068 -135.1668 -0.0928 0.0089 0.0062

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