GENERAL INFO

Title: 000267227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N2O
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: -1603.94903054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2142 -2.8615 -0.0231 2.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6375 -86.1358 -122.6646 -10.5237 -0.0836 0.3687

JOB |

Energies

Energy Value Units
SCF Done: -1603.94903994 Eh
Zero-point correction 0.178981 Eh
Thermal correction to Energy 0.194407 Eh
Thermal correction to Enthalpy 0.195351 Eh
Thermal correction to Gibbs Free Energy 0.135991 Eh
Sum of electronic and zero-point Energies -1603.770059 Eh
Sum of electronic and thermal Energies -1603.754633 Eh
Sum of electronic and thermal Enthalpies -1603.753688 Eh
Sum of electronic and thermal Free Energies -1603.813049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0728 -2.8685 0.0040 2.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5610 -84.9805 -122.6688 -8.2503 0.0090 -0.0158

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