GENERAL INFO

Title: 000279014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9ClN2O4
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: -1484.12560135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2378 -3.3682 -2.6446 8.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4454 -144.3591 -138.4722 -7.3141 9.3313 -5.5563

JOB |

Energies

Energy Value Units
SCF Done: -1484.12558615 Eh
Zero-point correction 0.217903 Eh
Thermal correction to Energy 0.236463 Eh
Thermal correction to Enthalpy 0.237407 Eh
Thermal correction to Gibbs Free Energy 0.169301 Eh
Sum of electronic and zero-point Energies -1483.907683 Eh
Sum of electronic and thermal Energies -1483.889123 Eh
Sum of electronic and thermal Enthalpies -1483.888179 Eh
Sum of electronic and thermal Free Energies -1483.956285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5677 -3.6683 0.0603 8.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0741 -145.7956 -137.1859 -0.8896 12.8310 3.6811

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