GENERAL INFO

Title: 000049947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1413.69044303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8972 -0.1915 -2.6372 3.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6712 -92.0153 -90.6872 3.4981 -10.1957 0.8614

JOB |

Energies

Energy Value Units
SCF Done: -1413.69043184 Eh
Zero-point correction 0.149281 Eh
Thermal correction to Energy 0.162433 Eh
Thermal correction to Enthalpy 0.163377 Eh
Thermal correction to Gibbs Free Energy 0.108319 Eh
Sum of electronic and zero-point Energies -1413.541150 Eh
Sum of electronic and thermal Energies -1413.527999 Eh
Sum of electronic and thermal Enthalpies -1413.527055 Eh
Sum of electronic and thermal Free Energies -1413.582113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8688 0.1876 -2.6573 3.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5994 -91.8363 -92.4414 -1.6772 9.5911 -2.9390

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