GENERAL INFO

Title: 000275991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClO
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: -881.775013452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3055 0.6868 0.0112 3.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2723 -65.0406 -74.0531 -5.9084 -0.0377 -0.0241

JOB |

Energies

Energy Value Units
SCF Done: -881.775058183 Eh
Zero-point correction 0.132698 Eh
Thermal correction to Energy 0.140872 Eh
Thermal correction to Enthalpy 0.141816 Eh
Thermal correction to Gibbs Free Energy 0.099041 Eh
Sum of electronic and zero-point Energies -881.642360 Eh
Sum of electronic and thermal Energies -881.634186 Eh
Sum of electronic and thermal Enthalpies -881.633242 Eh
Sum of electronic and thermal Free Energies -881.676017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2468 -0.9259 0.0112 3.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6346 -64.2872 -74.0540 -5.8717 0.0425 0.0221

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