GENERAL INFO

Title: 000138966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -879.606635743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2549 0.5573 -0.0022 2.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0802 -62.1542 -65.8190 -4.3418 -0.0053 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -879.606632313 Eh
Zero-point correction 0.102868 Eh
Thermal correction to Energy 0.110196 Eh
Thermal correction to Enthalpy 0.111141 Eh
Thermal correction to Gibbs Free Energy 0.070226 Eh
Sum of electronic and zero-point Energies -879.503764 Eh
Sum of electronic and thermal Energies -879.496436 Eh
Sum of electronic and thermal Enthalpies -879.495492 Eh
Sum of electronic and thermal Free Energies -879.536407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2818 0.4357 0.0022 2.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8979 -61.6289 -65.8189 4.0050 -0.0061 -0.0006

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