GENERAL INFO

Title: 000237478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144464
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: -1549.90365086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5430 -3.0592 0.4423 3.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3416 -103.4901 -116.0591 2.8677 0.5207 1.5495

JOB |

Energies

Energy Value Units
SCF Done: -1549.90364140 Eh
Zero-point correction 0.185371 Eh
Thermal correction to Energy 0.200088 Eh
Thermal correction to Enthalpy 0.201032 Eh
Thermal correction to Gibbs Free Energy 0.141113 Eh
Sum of electronic and zero-point Energies -1549.718271 Eh
Sum of electronic and thermal Energies -1549.703554 Eh
Sum of electronic and thermal Enthalpies -1549.702610 Eh
Sum of electronic and thermal Free Energies -1549.762528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6107 -3.0190 -0.4763 3.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4099 -103.7450 -116.1180 -2.3696 0.5500 -1.4128

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