GENERAL INFO

Title: 000102525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -958.156267684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8754 0.2861 -1.5238 2.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7623 -75.6395 -74.8470 -3.5508 1.5918 0.9385

JOB |

Energies

Energy Value Units
SCF Done: -958.156213550 Eh
Zero-point correction 0.158132 Eh
Thermal correction to Energy 0.169705 Eh
Thermal correction to Enthalpy 0.170649 Eh
Thermal correction to Gibbs Free Energy 0.118835 Eh
Sum of electronic and zero-point Energies -957.998081 Eh
Sum of electronic and thermal Energies -957.986509 Eh
Sum of electronic and thermal Enthalpies -957.985565 Eh
Sum of electronic and thermal Free Energies -958.037378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8244 1.6105 -0.0153 2.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3976 -74.8735 -74.7067 2.8901 -2.5718 0.6974

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