GENERAL INFO

Title: 000294624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N2O
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: -876.677381076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3890 -2.6521 0.1263 2.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1483 -125.7467 -112.8372 -6.9742 -20.7410 -0.1316

JOB |

Energies

Energy Value Units
SCF Done: -876.677425737 Eh
Zero-point correction 0.250108 Eh
Thermal correction to Energy 0.265439 Eh
Thermal correction to Enthalpy 0.266383 Eh
Thermal correction to Gibbs Free Energy 0.205806 Eh
Sum of electronic and zero-point Energies -876.427318 Eh
Sum of electronic and thermal Energies -876.411987 Eh
Sum of electronic and thermal Enthalpies -876.411043 Eh
Sum of electronic and thermal Free Energies -876.471620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3817 -0.3220 -2.6392 2.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7115 -111.6122 -125.5382 20.7138 3.8186 -1.8804

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