GENERAL INFO

Title: 000209487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 2 N 2 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: -1604.01058312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3390 -0.8114 0.0733 3.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4857 -123.0573 -118.3444 12.5897 -3.6752 5.2502

JOB |

Energies

Energy Value Units
SCF Done: -1604.01064078 Eh
Zero-point correction 0.180506 Eh
Thermal correction to Energy 0.195051 Eh
Thermal correction to Enthalpy 0.195995 Eh
Thermal correction to Gibbs Free Energy 0.137650 Eh
Sum of electronic and zero-point Energies -1603.830135 Eh
Sum of electronic and thermal Energies -1603.815590 Eh
Sum of electronic and thermal Enthalpies -1603.814645 Eh
Sum of electronic and thermal Free Energies -1603.872991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2993 0.9594 0.0771 3.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7924 -121.7485 -117.8168 14.3344 3.4530 -4.6834

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