GENERAL INFO

Title: 000074389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42195
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: -1549.83035211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1998 1.5147 0.4875 1.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4204 -102.0992 -108.8753 1.1824 -4.4306 2.7340

JOB |

Energies

Energy Value Units
SCF Done: -1549.83038732 Eh
Zero-point correction 0.183556 Eh
Thermal correction to Energy 0.198493 Eh
Thermal correction to Enthalpy 0.199437 Eh
Thermal correction to Gibbs Free Energy 0.139680 Eh
Sum of electronic and zero-point Energies -1549.646831 Eh
Sum of electronic and thermal Energies -1549.631895 Eh
Sum of electronic and thermal Enthalpies -1549.630951 Eh
Sum of electronic and thermal Free Energies -1549.690707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2212 1.5884 0.0365 1.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0224 -100.4164 -110.2251 0.7455 -5.2526 -0.0254

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