GENERAL INFO

Title: 000022034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1012.25112723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2937 -2.7549 -0.0264 3.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8672 -77.7565 -83.1478 -16.5321 0.3632 -1.9311

JOB |

Energies

Energy Value Units
SCF Done: -1012.25110469 Eh
Zero-point correction 0.153338 Eh
Thermal correction to Energy 0.164742 Eh
Thermal correction to Enthalpy 0.165686 Eh
Thermal correction to Gibbs Free Energy 0.115317 Eh
Sum of electronic and zero-point Energies -1012.097767 Eh
Sum of electronic and thermal Energies -1012.086363 Eh
Sum of electronic and thermal Enthalpies -1012.085419 Eh
Sum of electronic and thermal Free Energies -1012.135787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5940 2.5917 -0.0710 3.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2333 -75.2332 -83.0622 15.2295 -0.8242 -1.9125

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