GENERAL INFO

Title: 000139032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71596
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: -958.140585321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5311 -2.0225 1.9572 2.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6020 -80.6167 -74.3831 -4.8565 4.0904 0.6188

JOB |

Energies

Energy Value Units
SCF Done: -958.140606876 Eh
Zero-point correction 0.158262 Eh
Thermal correction to Energy 0.170033 Eh
Thermal correction to Enthalpy 0.170978 Eh
Thermal correction to Gibbs Free Energy 0.118421 Eh
Sum of electronic and zero-point Energies -957.982345 Eh
Sum of electronic and thermal Energies -957.970574 Eh
Sum of electronic and thermal Enthalpies -957.969629 Eh
Sum of electronic and thermal Free Energies -958.022185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1730 -1.9078 2.1290 2.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2616 -80.7005 -75.1097 -2.7868 2.2487 1.4471

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