GENERAL INFO

Title: 000253718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N4O
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: -987.254780756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9320 -1.1579 5.1309 6.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5307 -124.1083 -142.5717 5.4418 -27.2082 14.3484

JOB |

Energies

Energy Value Units
SCF Done: -987.254765198 Eh
Zero-point correction 0.283785 Eh
Thermal correction to Energy 0.300661 Eh
Thermal correction to Enthalpy 0.301605 Eh
Thermal correction to Gibbs Free Energy 0.238160 Eh
Sum of electronic and zero-point Energies -986.970980 Eh
Sum of electronic and thermal Energies -986.954104 Eh
Sum of electronic and thermal Enthalpies -986.953160 Eh
Sum of electronic and thermal Free Energies -987.016605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0841 1.7751 -4.8581 6.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2149 -120.3005 -143.1300 6.6994 -29.5992 4.0823

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