GENERAL INFO

Title: 000018091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 N 2 O 2
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: -681.764038314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2391 2.8798 1.4285 7.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5270 -88.4658 -87.1064 -6.6829 -4.4265 -1.4449

JOB |

Energies

Energy Value Units
SCF Done: -681.764043189 Eh
Zero-point correction 0.142536 Eh
Thermal correction to Energy 0.155150 Eh
Thermal correction to Enthalpy 0.156095 Eh
Thermal correction to Gibbs Free Energy 0.102070 Eh
Sum of electronic and zero-point Energies -681.621507 Eh
Sum of electronic and thermal Energies -681.608893 Eh
Sum of electronic and thermal Enthalpies -681.607949 Eh
Sum of electronic and thermal Free Energies -681.661973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3574 -2.9336 0.0635 7.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2593 -88.1958 -86.1868 7.2217 0.3548 0.0887

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