GENERAL INFO

Title: 000000301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -841.569438372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3371 1.3169 -0.0003 1.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2256 -45.0923 -62.1936 11.4755 -0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -841.569405527 Eh
Zero-point correction 0.095870 Eh
Thermal correction to Energy 0.104086 Eh
Thermal correction to Enthalpy 0.105031 Eh
Thermal correction to Gibbs Free Energy 0.062896 Eh
Sum of electronic and zero-point Energies -841.473535 Eh
Sum of electronic and thermal Energies -841.465319 Eh
Sum of electronic and thermal Enthalpies -841.464375 Eh
Sum of electronic and thermal Free Energies -841.506509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5700 1.0280 0.0003 1.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0003 -41.0072 -62.1935 -6.5016 0.0000 0.0005

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