GENERAL INFO

Title: 000056169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 4 N 2 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: -2524.16099805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0202 5.0407 -3.4434 6.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9271 -134.9138 -141.6666 6.2336 -19.7189 0.8163

JOB |

Energies

Energy Value Units
SCF Done: -2524.16101690 Eh
Zero-point correction 0.196399 Eh
Thermal correction to Energy 0.216176 Eh
Thermal correction to Enthalpy 0.217120 Eh
Thermal correction to Gibbs Free Energy 0.143119 Eh
Sum of electronic and zero-point Energies -2523.964618 Eh
Sum of electronic and thermal Energies -2523.944841 Eh
Sum of electronic and thermal Enthalpies -2523.943896 Eh
Sum of electronic and thermal Free Energies -2524.017898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4543 -4.8848 3.6328 6.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7250 -136.8394 -139.3679 -4.3522 19.4617 -0.7307

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