GENERAL INFO

Title: 000077258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -1020.24264211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8957 -2.7584 -0.0004 3.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4467 -92.6616 -142.3614 -0.8019 0.0008 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1020.24249861 Eh
Zero-point correction 0.263957 Eh
Thermal correction to Energy 0.281423 Eh
Thermal correction to Enthalpy 0.282367 Eh
Thermal correction to Gibbs Free Energy 0.215931 Eh
Sum of electronic and zero-point Energies -1019.978541 Eh
Sum of electronic and thermal Energies -1019.961076 Eh
Sum of electronic and thermal Enthalpies -1019.960132 Eh
Sum of electronic and thermal Free Energies -1020.026568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1416 3.3767 0.0004 3.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2174 -114.8452 -142.3566 3.6251 -0.0009 0.0004

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