GENERAL INFO

Title: 000124810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -909.739565746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8662 -2.6685 0.0001 5.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4767 -112.4325 -130.0326 13.3079 0.0004 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -909.739567422 Eh
Zero-point correction 0.235571 Eh
Thermal correction to Energy 0.250125 Eh
Thermal correction to Enthalpy 0.251069 Eh
Thermal correction to Gibbs Free Energy 0.193982 Eh
Sum of electronic and zero-point Energies -909.503996 Eh
Sum of electronic and thermal Energies -909.489442 Eh
Sum of electronic and thermal Enthalpies -909.488498 Eh
Sum of electronic and thermal Free Energies -909.545585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8503 2.6972 0.0001 5.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4681 -112.6164 -130.0326 13.4078 -0.0001 0.0004

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