GENERAL INFO

Title: 000124579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 4 N 1 O 2
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: -2543.79510128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8495 2.0802 1.9203 4.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5457 -146.0067 -144.1634 0.3080 -0.7933 0.9903

JOB |

Energies

Energy Value Units
SCF Done: -2543.79510341 Eh
Zero-point correction 0.169690 Eh
Thermal correction to Energy 0.187581 Eh
Thermal correction to Enthalpy 0.188525 Eh
Thermal correction to Gibbs Free Energy 0.120344 Eh
Sum of electronic and zero-point Energies -2543.625413 Eh
Sum of electronic and thermal Energies -2543.607522 Eh
Sum of electronic and thermal Enthalpies -2543.606578 Eh
Sum of electronic and thermal Free Energies -2543.674759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9407 2.6981 0.1616 4.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6880 -145.0923 -145.9374 -1.3400 -0.6681 0.6736

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