GENERAL INFO

Title: 000262448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N2
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: -724.186717657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4548 -1.2351 -2.4640 4.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4607 -92.3121 -115.8235 10.3824 0.7416 -8.0608

JOB |

Energies

Energy Value Units
SCF Done: -724.186712332 Eh
Zero-point correction 0.209139 Eh
Thermal correction to Energy 0.223301 Eh
Thermal correction to Enthalpy 0.224246 Eh
Thermal correction to Gibbs Free Energy 0.167427 Eh
Sum of electronic and zero-point Energies -723.977574 Eh
Sum of electronic and thermal Energies -723.963411 Eh
Sum of electronic and thermal Enthalpies -723.962467 Eh
Sum of electronic and thermal Free Energies -724.019286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4256 1.2175 -2.5128 4.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1806 -92.1924 -116.3147 10.5167 -0.9201 7.4159

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