GENERAL INFO

Title: 000274972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169603
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: -1889.53602930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2607 3.8407 -0.5164 5.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3132 -147.4049 -147.9970 -5.6476 -2.8673 0.0657

JOB |

Energies

Energy Value Units
SCF Done: -1889.53599898 Eh
Zero-point correction 0.215589 Eh
Thermal correction to Energy 0.235242 Eh
Thermal correction to Enthalpy 0.236186 Eh
Thermal correction to Gibbs Free Energy 0.163878 Eh
Sum of electronic and zero-point Energies -1889.320410 Eh
Sum of electronic and thermal Energies -1889.300757 Eh
Sum of electronic and thermal Enthalpies -1889.299813 Eh
Sum of electronic and thermal Free Energies -1889.372121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9735 -4.0970 -0.1698 5.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3096 -149.9162 -148.1261 1.2708 2.8956 -0.1005

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