GENERAL INFO

Title: 000087154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 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: -1011.07217241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9945 0.0047 1.2998 5.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0495 -89.4121 -82.4769 0.0381 -8.0418 -0.0270

JOB |

Energies

Energy Value Units
SCF Done: -1011.07218094 Eh
Zero-point correction 0.131907 Eh
Thermal correction to Energy 0.142514 Eh
Thermal correction to Enthalpy 0.143458 Eh
Thermal correction to Gibbs Free Energy 0.094357 Eh
Sum of electronic and zero-point Energies -1010.940274 Eh
Sum of electronic and thermal Energies -1010.929667 Eh
Sum of electronic and thermal Enthalpies -1010.928723 Eh
Sum of electronic and thermal Free Energies -1010.977824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0730 -0.0003 -0.9473 5.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9010 -89.4125 -81.1795 -0.0004 -7.8694 0.0007

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