GENERAL INFO

Title: 000288336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O
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: -723.305236793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8525 1.9726 -2.6245 4.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4517 -95.5434 -100.8272 12.1816 -9.4881 5.6075

JOB |

Energies

Energy Value Units
SCF Done: -723.305247092 Eh
Zero-point correction 0.206132 Eh
Thermal correction to Energy 0.218863 Eh
Thermal correction to Enthalpy 0.219808 Eh
Thermal correction to Gibbs Free Energy 0.166864 Eh
Sum of electronic and zero-point Energies -723.099116 Eh
Sum of electronic and thermal Energies -723.086384 Eh
Sum of electronic and thermal Enthalpies -723.085439 Eh
Sum of electronic and thermal Free Energies -723.138383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7960 2.3071 2.4033 4.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8474 -93.2911 -101.7226 -12.3428 -9.0044 -5.5290

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