GENERAL INFO

Title: 000237537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClNO2
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: -1126.36072633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0097 1.4393 1.2135 4.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0138 -107.9399 -94.8347 -13.1590 4.6641 -2.6609

JOB |

Energies

Energy Value Units
SCF Done: -1126.36074428 Eh
Zero-point correction 0.169011 Eh
Thermal correction to Energy 0.183346 Eh
Thermal correction to Enthalpy 0.184290 Eh
Thermal correction to Gibbs Free Energy 0.123795 Eh
Sum of electronic and zero-point Energies -1126.191733 Eh
Sum of electronic and thermal Energies -1126.177399 Eh
Sum of electronic and thermal Enthalpies -1126.176454 Eh
Sum of electronic and thermal Free Energies -1126.236949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0626 1.3748 -1.1078 4.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0916 -106.4517 -93.6078 12.0706 7.9502 0.9450

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