GENERAL INFO

Title: 000017154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -934.946762647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7792 2.5058 0.1405 6.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1053 -68.2166 -73.7561 7.3633 -0.6355 -0.4727

JOB |

Energies

Energy Value Units
SCF Done: -934.946804231 Eh
Zero-point correction 0.119312 Eh
Thermal correction to Energy 0.129377 Eh
Thermal correction to Enthalpy 0.130321 Eh
Thermal correction to Gibbs Free Energy 0.083112 Eh
Sum of electronic and zero-point Energies -934.827492 Eh
Sum of electronic and thermal Energies -934.817428 Eh
Sum of electronic and thermal Enthalpies -934.816484 Eh
Sum of electronic and thermal Free Energies -934.863692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9301 -2.1285 -0.0001 6.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8495 -65.9898 -73.7802 6.5123 0.0241 -0.0011

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