GENERAL INFO

Title: 000286965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185187
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: -876.688041726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3254 -1.1606 0.0075 1.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8112 -110.9735 -128.2098 -0.1115 -0.0077 0.0239

JOB |

Energies

Energy Value Units
SCF Done: -876.688035703 Eh
Zero-point correction 0.250742 Eh
Thermal correction to Energy 0.266081 Eh
Thermal correction to Enthalpy 0.267025 Eh
Thermal correction to Gibbs Free Energy 0.207393 Eh
Sum of electronic and zero-point Energies -876.437294 Eh
Sum of electronic and thermal Energies -876.421955 Eh
Sum of electronic and thermal Enthalpies -876.421010 Eh
Sum of electronic and thermal Free Energies -876.480642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3097 1.1784 0.0071 1.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6741 -110.8786 -128.2095 -0.5111 0.0091 -0.0289

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