GENERAL INFO

Title: 000259288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO4
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: -1391.96533817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3948 4.6430 -0.0233 5.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6976 -115.6673 -137.2061 -12.9504 3.1154 -1.0552

JOB |

Energies

Energy Value Units
SCF Done: -1391.96533101 Eh
Zero-point correction 0.215765 Eh
Thermal correction to Energy 0.234194 Eh
Thermal correction to Enthalpy 0.235138 Eh
Thermal correction to Gibbs Free Energy 0.165365 Eh
Sum of electronic and zero-point Energies -1391.749566 Eh
Sum of electronic and thermal Energies -1391.731137 Eh
Sum of electronic and thermal Enthalpies -1391.730193 Eh
Sum of electronic and thermal Free Energies -1391.799966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3444 4.3533 -1.6864 5.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3125 -116.9231 -135.5462 14.8566 -2.9946 -5.8526

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