GENERAL INFO

Title: 000122278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -921.271104279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6521 0.0010 2.9557 6.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1157 -82.7670 -69.3926 -0.0002 -3.3460 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -921.271117620 Eh
Zero-point correction 0.173281 Eh
Thermal correction to Energy 0.184664 Eh
Thermal correction to Enthalpy 0.185608 Eh
Thermal correction to Gibbs Free Energy 0.136130 Eh
Sum of electronic and zero-point Energies -921.097837 Eh
Sum of electronic and thermal Energies -921.086454 Eh
Sum of electronic and thermal Enthalpies -921.085510 Eh
Sum of electronic and thermal Free Energies -921.134987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5416 0.0000 -3.1577 6.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0220 -82.7671 -69.4814 0.0002 2.6988 0.0002

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