GENERAL INFO

Title: 000079667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -844.948398695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9136 1.5686 -0.0604 1.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0819 -64.4989 -69.0757 -1.1819 0.1530 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -844.948401936 Eh
Zero-point correction 0.147143 Eh
Thermal correction to Energy 0.157527 Eh
Thermal correction to Enthalpy 0.158471 Eh
Thermal correction to Gibbs Free Energy 0.110914 Eh
Sum of electronic and zero-point Energies -844.801259 Eh
Sum of electronic and thermal Energies -844.790875 Eh
Sum of electronic and thermal Enthalpies -844.789931 Eh
Sum of electronic and thermal Free Energies -844.837488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9316 1.5578 0.0638 1.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4562 -64.5485 -69.0745 1.6250 0.2049 -0.0073

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