GENERAL INFO

Title: 000265862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3O
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: -816.614334082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0115 -2.3673 -1.9319 3.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4281 -77.8633 -129.0613 -0.0661 0.0642 5.7303

JOB |

Energies

Energy Value Units
SCF Done: -816.614300818 Eh
Zero-point correction 0.224752 Eh
Thermal correction to Energy 0.240764 Eh
Thermal correction to Enthalpy 0.241709 Eh
Thermal correction to Gibbs Free Energy 0.181200 Eh
Sum of electronic and zero-point Energies -816.389548 Eh
Sum of electronic and thermal Energies -816.373536 Eh
Sum of electronic and thermal Enthalpies -816.372592 Eh
Sum of electronic and thermal Free Energies -816.433101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 2.5876 -1.6250 3.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4294 -77.6495 -129.8996 0.0194 0.0060 1.0071

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