GENERAL INFO

Title: 000225117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10N4
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: -909.740408071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4550 -113.4179 -130.0328 17.9257 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -909.740405837 Eh
Zero-point correction 0.235099 Eh
Thermal correction to Energy 0.249666 Eh
Thermal correction to Enthalpy 0.250610 Eh
Thermal correction to Gibbs Free Energy 0.193379 Eh
Sum of electronic and zero-point Energies -909.505307 Eh
Sum of electronic and thermal Energies -909.490740 Eh
Sum of electronic and thermal Enthalpies -909.489796 Eh
Sum of electronic and thermal Free Energies -909.547027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1225 -113.7507 -130.0328 -17.9878 -0.0001 0.0001

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