GENERAL INFO

Title: 000288319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2N2O
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: -1642.02814720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0627 -1.6584 -0.8791 2.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9461 -127.4403 -126.5830 7.3775 4.5863 -0.2295

JOB |

Energies

Energy Value Units
SCF Done: -1642.02817896 Eh
Zero-point correction 0.184834 Eh
Thermal correction to Energy 0.200105 Eh
Thermal correction to Enthalpy 0.201050 Eh
Thermal correction to Gibbs Free Energy 0.140559 Eh
Sum of electronic and zero-point Energies -1641.843345 Eh
Sum of electronic and thermal Energies -1641.828074 Eh
Sum of electronic and thermal Enthalpies -1641.827129 Eh
Sum of electronic and thermal Free Energies -1641.887620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0146 1.9041 0.0088 2.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5553 -128.5919 -126.6004 -7.3880 0.0291 -0.0506

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