GENERAL INFO

Title: 000290569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O
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: -877.881188756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2235 0.1313 0.0531 4.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4705 -109.2792 -125.1205 11.7300 4.0509 3.6075

JOB |

Energies

Energy Value Units
SCF Done: -877.881199242 Eh
Zero-point correction 0.272714 Eh
Thermal correction to Energy 0.288881 Eh
Thermal correction to Enthalpy 0.289825 Eh
Thermal correction to Gibbs Free Energy 0.227615 Eh
Sum of electronic and zero-point Energies -877.608485 Eh
Sum of electronic and thermal Energies -877.592318 Eh
Sum of electronic and thermal Enthalpies -877.591374 Eh
Sum of electronic and thermal Free Energies -877.653584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2198 -0.0287 0.2154 4.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5872 -109.6283 -125.9576 -11.6578 1.3462 -1.0488

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