GENERAL INFO

Title: 000074798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 2 N 1 O 2
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: -1433.55998064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8695 -0.6150 -0.4049 1.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9218 -88.7061 -91.4144 -13.8318 -8.2863 0.5682

JOB |

Energies

Energy Value Units
SCF Done: -1433.55994296 Eh
Zero-point correction 0.137789 Eh
Thermal correction to Energy 0.150377 Eh
Thermal correction to Enthalpy 0.151321 Eh
Thermal correction to Gibbs Free Energy 0.096818 Eh
Sum of electronic and zero-point Energies -1433.422154 Eh
Sum of electronic and thermal Energies -1433.409566 Eh
Sum of electronic and thermal Enthalpies -1433.408622 Eh
Sum of electronic and thermal Free Energies -1433.463125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9745 0.5901 0.0117 1.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9234 -84.2389 -91.2371 13.3003 0.0570 -0.0482

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