GENERAL INFO

Title: 000030880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -898.966846202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5939 1.7703 -0.2328 2.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4329 -60.9788 -75.4996 2.7868 0.0304 -1.0825

JOB |

Energies

Energy Value Units
SCF Done: -898.966862261 Eh
Zero-point correction 0.144040 Eh
Thermal correction to Energy 0.153111 Eh
Thermal correction to Enthalpy 0.154056 Eh
Thermal correction to Gibbs Free Energy 0.109455 Eh
Sum of electronic and zero-point Energies -898.822823 Eh
Sum of electronic and thermal Energies -898.813751 Eh
Sum of electronic and thermal Enthalpies -898.812807 Eh
Sum of electronic and thermal Free Energies -898.857407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7195 1.6543 -0.1890 2.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8350 -61.1847 -75.5292 4.4691 -0.0453 -0.8422

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