GENERAL INFO

Title: 000253684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8N2O2
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: -835.287217867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8777 4.6480 -0.0002 5.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8705 -121.5334 -111.0095 -8.6667 -0.0020 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -835.287213336 Eh
Zero-point correction 0.193033 Eh
Thermal correction to Energy 0.206236 Eh
Thermal correction to Enthalpy 0.207180 Eh
Thermal correction to Gibbs Free Energy 0.153060 Eh
Sum of electronic and zero-point Energies -835.094180 Eh
Sum of electronic and thermal Energies -835.080977 Eh
Sum of electronic and thermal Enthalpies -835.080033 Eh
Sum of electronic and thermal Free Energies -835.134153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8392 -4.6717 -0.0002 5.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8015 -121.4540 -111.0095 -8.2627 0.0014 -0.0030

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