GENERAL INFO

Title: 000278857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11N3
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: -817.569313963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4624 3.5358 0.8690 4.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9748 -98.7240 -122.9501 -2.9712 -2.0403 2.6587

JOB |

Energies

Energy Value Units
SCF Done: -817.569317068 Eh
Zero-point correction 0.236158 Eh
Thermal correction to Energy 0.249807 Eh
Thermal correction to Enthalpy 0.250751 Eh
Thermal correction to Gibbs Free Energy 0.195978 Eh
Sum of electronic and zero-point Energies -817.333159 Eh
Sum of electronic and thermal Energies -817.319510 Eh
Sum of electronic and thermal Enthalpies -817.318566 Eh
Sum of electronic and thermal Free Energies -817.373339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4764 3.5301 0.8520 4.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0351 -98.8019 -122.9841 -2.8668 -2.0059 2.5072

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