GENERAL INFO

Title: 000097023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 N 4
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: -910.894410608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5076 0.0005 -0.0003 0.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8947 -112.3023 -124.9932 -0.0002 -0.0009 9.7627

JOB |

Energies

Energy Value Units
SCF Done: -910.894381685 Eh
Zero-point correction 0.255151 Eh
Thermal correction to Energy 0.271350 Eh
Thermal correction to Enthalpy 0.272295 Eh
Thermal correction to Gibbs Free Energy 0.210194 Eh
Sum of electronic and zero-point Energies -910.639231 Eh
Sum of electronic and thermal Energies -910.623031 Eh
Sum of electronic and thermal Enthalpies -910.622087 Eh
Sum of electronic and thermal Free Energies -910.684188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5069 0.0004 -0.0005 0.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9659 -108.6712 -128.6265 -0.0003 -0.0005 6.0009

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