GENERAL INFO

Title: 000084187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55020
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: -1066.21835819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3541 3.6145 -1.5665 4.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8766 -73.0645 -90.1035 4.3992 0.9546 -6.7833

JOB |

Energies

Energy Value Units
SCF Done: -1066.21835249 Eh
Zero-point correction 0.145094 Eh
Thermal correction to Energy 0.157360 Eh
Thermal correction to Enthalpy 0.158304 Eh
Thermal correction to Gibbs Free Energy 0.106451 Eh
Sum of electronic and zero-point Energies -1066.073258 Eh
Sum of electronic and thermal Energies -1066.060993 Eh
Sum of electronic and thermal Enthalpies -1066.060048 Eh
Sum of electronic and thermal Free Energies -1066.111901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1106 -3.2673 1.4917 4.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8201 -71.1100 -90.4170 0.1041 -2.7716 -6.1797

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