GENERAL INFO

Title: 000017022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 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: -879.624408838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2474 2.0444 -0.0003 3.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4214 -51.2632 -66.3523 11.1814 -0.0015 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -879.624360487 Eh
Zero-point correction 0.101527 Eh
Thermal correction to Energy 0.110376 Eh
Thermal correction to Enthalpy 0.111320 Eh
Thermal correction to Gibbs Free Energy 0.067190 Eh
Sum of electronic and zero-point Energies -879.522834 Eh
Sum of electronic and thermal Energies -879.513985 Eh
Sum of electronic and thermal Enthalpies -879.513040 Eh
Sum of electronic and thermal Free Energies -879.557170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9523 2.3276 0.0003 3.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1379 -48.1093 -66.3518 -6.2974 -0.0014 0.0013

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