GENERAL INFO

Title: 000266607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11N3O
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: -854.636328143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4575 3.9949 0.2612 6.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1272 -109.1348 -122.3051 20.0416 1.2441 0.5695

JOB |

Energies

Energy Value Units
SCF Done: -854.636325137 Eh
Zero-point correction 0.233216 Eh
Thermal correction to Energy 0.247215 Eh
Thermal correction to Enthalpy 0.248159 Eh
Thermal correction to Gibbs Free Energy 0.192665 Eh
Sum of electronic and zero-point Energies -854.403109 Eh
Sum of electronic and thermal Energies -854.389110 Eh
Sum of electronic and thermal Enthalpies -854.388166 Eh
Sum of electronic and thermal Free Energies -854.443660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5241 -3.9109 -0.0088 6.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6701 -108.2292 -122.3254 20.1115 -0.0031 -0.0212

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