GENERAL INFO

Title: 000142493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 N 1 O 1
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: -935.860110259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1287 2.3753 0.0089 2.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2264 -69.0041 -76.4039 9.0845 -0.0037 0.0486

JOB |

Energies

Energy Value Units
SCF Done: -935.860099277 Eh
Zero-point correction 0.124735 Eh
Thermal correction to Energy 0.135532 Eh
Thermal correction to Enthalpy 0.136477 Eh
Thermal correction to Gibbs Free Energy 0.086417 Eh
Sum of electronic and zero-point Energies -935.735364 Eh
Sum of electronic and thermal Energies -935.724567 Eh
Sum of electronic and thermal Enthalpies -935.723623 Eh
Sum of electronic and thermal Free Energies -935.773682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2233 -2.3683 -0.0016 2.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7063 -70.0433 -76.4040 -9.3847 0.0128 0.0178

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