GENERAL INFO

Title: 000252784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl2NO
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: -1549.89830026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2706 4.4760 -0.7000 4.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6053 -98.8793 -113.0095 4.0912 -0.5890 -1.8393

JOB |

Energies

Energy Value Units
SCF Done: -1549.89831023 Eh
Zero-point correction 0.185486 Eh
Thermal correction to Energy 0.200295 Eh
Thermal correction to Enthalpy 0.201240 Eh
Thermal correction to Gibbs Free Energy 0.143264 Eh
Sum of electronic and zero-point Energies -1549.712825 Eh
Sum of electronic and thermal Energies -1549.698015 Eh
Sum of electronic and thermal Enthalpies -1549.697071 Eh
Sum of electronic and thermal Free Energies -1549.755047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2493 4.5071 0.4671 4.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6547 -97.7204 -113.1544 -3.9118 -0.2417 1.1939

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