GENERAL INFO

Title: 000082516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 2 N 1 O 1
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: -1549.89891583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4679 -2.4254 -0.1565 5.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8602 -107.8822 -116.0342 9.4459 1.9067 -2.2368

JOB |

Energies

Energy Value Units
SCF Done: -1549.89891060 Eh
Zero-point correction 0.185560 Eh
Thermal correction to Energy 0.200249 Eh
Thermal correction to Enthalpy 0.201193 Eh
Thermal correction to Gibbs Free Energy 0.141491 Eh
Sum of electronic and zero-point Energies -1549.713351 Eh
Sum of electronic and thermal Energies -1549.698662 Eh
Sum of electronic and thermal Enthalpies -1549.697718 Eh
Sum of electronic and thermal Free Energies -1549.757420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3939 2.5586 -0.1312 5.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1488 -107.8919 -116.0137 10.6825 -1.9265 2.3089

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