GENERAL INFO

Title: 000282931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClNO4
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: -1431.30565601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2123 -2.5922 0.8782 2.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0314 -133.1593 -134.0082 -6.1964 -5.3318 1.1600

JOB |

Energies

Energy Value Units
SCF Done: -1431.30563791 Eh
Zero-point correction 0.244318 Eh
Thermal correction to Energy 0.264146 Eh
Thermal correction to Enthalpy 0.265090 Eh
Thermal correction to Gibbs Free Energy 0.192206 Eh
Sum of electronic and zero-point Energies -1431.061320 Eh
Sum of electronic and thermal Energies -1431.041492 Eh
Sum of electronic and thermal Enthalpies -1431.040548 Eh
Sum of electronic and thermal Free Energies -1431.113432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3348 2.4900 -0.9895 2.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8911 -131.6969 -134.1172 5.1844 5.2562 1.3050

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