GENERAL INFO

Title: 000230493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140762
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: -952.977556343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2537 0.1668 -1.6302 1.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2087 -128.9900 -132.5820 9.3155 6.7530 14.9072

JOB |

Energies

Energy Value Units
SCF Done: -952.977559421 Eh
Zero-point correction 0.273515 Eh
Thermal correction to Energy 0.292222 Eh
Thermal correction to Enthalpy 0.293166 Eh
Thermal correction to Gibbs Free Energy 0.225755 Eh
Sum of electronic and zero-point Energies -952.704044 Eh
Sum of electronic and thermal Energies -952.685337 Eh
Sum of electronic and thermal Enthalpies -952.684393 Eh
Sum of electronic and thermal Free Energies -952.751804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3121 -0.4903 -1.5535 1.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6244 -134.9942 -127.2256 8.3657 -7.4362 -14.2099

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