GENERAL INFO

Title: 000233250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138893
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: -1391.95253353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3866 3.3441 1.5414 6.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0971 -126.6400 -127.7381 13.5249 13.2104 4.7386

JOB |

Energies

Energy Value Units
SCF Done: -1391.95251352 Eh
Zero-point correction 0.215603 Eh
Thermal correction to Energy 0.234094 Eh
Thermal correction to Enthalpy 0.235038 Eh
Thermal correction to Gibbs Free Energy 0.163655 Eh
Sum of electronic and zero-point Energies -1391.736911 Eh
Sum of electronic and thermal Energies -1391.718420 Eh
Sum of electronic and thermal Enthalpies -1391.717476 Eh
Sum of electronic and thermal Free Energies -1391.788858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3589 2.8922 -2.3440 6.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7236 -121.0716 -132.6807 16.9441 -3.8590 -0.3538

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