GENERAL INFO

Title: 000064831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 1 N 2 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: -1066.21243093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7290 -3.6831 -1.1829 4.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7743 -90.3860 -84.9737 4.9878 -0.4905 -4.2507

JOB |

Energies

Energy Value Units
SCF Done: -1066.21243581 Eh
Zero-point correction 0.144890 Eh
Thermal correction to Energy 0.157694 Eh
Thermal correction to Enthalpy 0.158638 Eh
Thermal correction to Gibbs Free Energy 0.102990 Eh
Sum of electronic and zero-point Energies -1066.067545 Eh
Sum of electronic and thermal Energies -1066.054742 Eh
Sum of electronic and thermal Enthalpies -1066.053798 Eh
Sum of electronic and thermal Free Energies -1066.109446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9590 -3.3874 1.4762 4.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2914 -90.9256 -85.7473 -5.2633 -0.5959 4.8240

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