GENERAL INFO

Title: 000221831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130460
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: -1549.90169151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5416 -0.9801 -1.9100 5.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1725 -116.7225 -106.5499 3.1023 -1.9868 0.5938

JOB |

Energies

Energy Value Units
SCF Done: -1549.90168527 Eh
Zero-point correction 0.185484 Eh
Thermal correction to Energy 0.200104 Eh
Thermal correction to Enthalpy 0.201048 Eh
Thermal correction to Gibbs Free Energy 0.141015 Eh
Sum of electronic and zero-point Energies -1549.716201 Eh
Sum of electronic and thermal Energies -1549.701582 Eh
Sum of electronic and thermal Enthalpies -1549.700637 Eh
Sum of electronic and thermal Free Energies -1549.760670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6415 1.8109 -0.6405 5.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6515 -107.2839 -117.3818 2.3842 1.3909 -0.3656

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