GENERAL INFO

Title: 000177594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1509.69075973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7939 0.9439 -0.7290 3.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6991 -109.0972 -101.3251 0.1511 -0.1117 -11.8374

JOB |

Energies

Energy Value Units
SCF Done: -1509.69080043 Eh
Zero-point correction 0.149111 Eh
Thermal correction to Energy 0.162500 Eh
Thermal correction to Enthalpy 0.163444 Eh
Thermal correction to Gibbs Free Energy 0.106994 Eh
Sum of electronic and zero-point Energies -1509.541690 Eh
Sum of electronic and thermal Energies -1509.528301 Eh
Sum of electronic and thermal Enthalpies -1509.527356 Eh
Sum of electronic and thermal Free Energies -1509.583806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7713 -1.1701 0.4220 3.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9429 -101.1133 -108.8671 -1.1961 0.3264 -12.0469

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