GENERAL INFO

Title: 000288861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9Cl2NO4
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: -1889.40651298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6261 -4.3217 -0.5010 6.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3669 -135.2483 -146.0036 -23.9568 2.3270 -5.6076

JOB |

Energies

Energy Value Units
SCF Done: -1889.40647659 Eh
Zero-point correction 0.213308 Eh
Thermal correction to Energy 0.232940 Eh
Thermal correction to Enthalpy 0.233884 Eh
Thermal correction to Gibbs Free Energy 0.162744 Eh
Sum of electronic and zero-point Energies -1889.193168 Eh
Sum of electronic and thermal Energies -1889.173537 Eh
Sum of electronic and thermal Enthalpies -1889.172592 Eh
Sum of electronic and thermal Free Energies -1889.243733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7815 4.1406 0.5664 6.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0357 -134.8260 -145.9891 26.5628 -3.6172 -4.7122

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