GENERAL INFO

Title: 000280099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174921
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: -952.990800868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6620 7.0391 -2.5853 7.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7728 -126.3531 -134.6044 2.6048 10.7085 6.1576

JOB |

Energies

Energy Value Units
SCF Done: -952.990706619 Eh
Zero-point correction 0.274115 Eh
Thermal correction to Energy 0.292686 Eh
Thermal correction to Enthalpy 0.293630 Eh
Thermal correction to Gibbs Free Energy 0.226128 Eh
Sum of electronic and zero-point Energies -952.716592 Eh
Sum of electronic and thermal Energies -952.698021 Eh
Sum of electronic and thermal Enthalpies -952.697077 Eh
Sum of electronic and thermal Free Energies -952.764578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6931 -7.4301 -0.9261 7.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6469 -129.6476 -131.1768 -0.8633 -11.3128 -6.9604

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