GENERAL INFO

Title: 000058125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -1064.99405264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4793 0.2960 -0.3835 7.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7238 -95.2652 -87.9397 4.3105 -2.2348 1.5185

JOB |

Energies

Energy Value Units
SCF Done: -1064.99406285 Eh
Zero-point correction 0.121644 Eh
Thermal correction to Energy 0.133894 Eh
Thermal correction to Enthalpy 0.134838 Eh
Thermal correction to Gibbs Free Energy 0.081298 Eh
Sum of electronic and zero-point Energies -1064.872418 Eh
Sum of electronic and thermal Energies -1064.860169 Eh
Sum of electronic and thermal Enthalpies -1064.859225 Eh
Sum of electronic and thermal Free Energies -1064.912765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4138 1.1003 0.0027 7.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6575 -93.0320 -87.5158 -7.1682 -0.0103 0.0243

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