GENERAL INFO

Title: 000274890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10N2
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: -800.304168807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8370 -3.5851 -0.4824 7.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6894 -108.9069 -121.8575 -12.3326 0.1319 -2.1773

JOB |

Energies

Energy Value Units
SCF Done: -800.304207252 Eh
Zero-point correction 0.221048 Eh
Thermal correction to Energy 0.236647 Eh
Thermal correction to Enthalpy 0.237591 Eh
Thermal correction to Gibbs Free Energy 0.176458 Eh
Sum of electronic and zero-point Energies -800.083159 Eh
Sum of electronic and thermal Energies -800.067560 Eh
Sum of electronic and thermal Enthalpies -800.066616 Eh
Sum of electronic and thermal Free Energies -800.127749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4218 2.1117 -0.5325 7.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1257 -105.0315 -121.2303 -6.3985 0.5360 4.3809

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