GENERAL INFO

Title: 000052697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 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: -922.248382863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1086 -0.0015 -2.6486 3.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2389 -80.9706 -78.5070 2.5260 -4.8511 2.2082

JOB |

Energies

Energy Value Units
SCF Done: -922.248380219 Eh
Zero-point correction 0.182430 Eh
Thermal correction to Energy 0.194192 Eh
Thermal correction to Enthalpy 0.195136 Eh
Thermal correction to Gibbs Free Energy 0.143501 Eh
Sum of electronic and zero-point Energies -922.065950 Eh
Sum of electronic and thermal Energies -922.054188 Eh
Sum of electronic and thermal Enthalpies -922.053244 Eh
Sum of electronic and thermal Free Energies -922.104880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8544 0.0898 2.8315 3.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4944 -80.8367 -79.8881 -1.0511 3.1981 2.4384

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