GENERAL INFO

Title: 000280107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O2
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: -952.979669319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3594 -0.5619 -3.6015 4.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2147 -131.8007 -132.9338 -3.7826 7.3006 13.7616

JOB |

Energies

Energy Value Units
SCF Done: -952.979676609 Eh
Zero-point correction 0.273541 Eh
Thermal correction to Energy 0.292189 Eh
Thermal correction to Enthalpy 0.293133 Eh
Thermal correction to Gibbs Free Energy 0.225829 Eh
Sum of electronic and zero-point Energies -952.706136 Eh
Sum of electronic and thermal Energies -952.687488 Eh
Sum of electronic and thermal Enthalpies -952.686544 Eh
Sum of electronic and thermal Free Energies -952.753847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5016 -0.4566 3.5196 4.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9347 -140.0130 -126.0851 3.7030 -3.6634 12.0347

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