GENERAL INFO

Title: 000222368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO2
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: -958.142154118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3611 2.5854 -0.0786 3.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3285 -76.2917 -78.3448 9.6935 0.8106 1.7467

JOB |

Energies

Energy Value Units
SCF Done: -958.142109866 Eh
Zero-point correction 0.157033 Eh
Thermal correction to Energy 0.169141 Eh
Thermal correction to Enthalpy 0.170085 Eh
Thermal correction to Gibbs Free Energy 0.114818 Eh
Sum of electronic and zero-point Energies -957.985077 Eh
Sum of electronic and thermal Energies -957.972969 Eh
Sum of electronic and thermal Enthalpies -957.972024 Eh
Sum of electronic and thermal Free Energies -958.027292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6838 -2.2497 0.0164 3.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8739 -72.6237 -78.5703 -7.8147 0.0487 -0.0085

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