GENERAL INFO

Title: 000179155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -805.643837620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8369 -0.1755 0.1589 4.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9587 -55.6919 -61.7755 1.9690 -2.1112 1.0773

JOB |

Energies

Energy Value Units
SCF Done: -805.643879219 Eh
Zero-point correction 0.119995 Eh
Thermal correction to Energy 0.128010 Eh
Thermal correction to Enthalpy 0.128954 Eh
Thermal correction to Gibbs Free Energy 0.086570 Eh
Sum of electronic and zero-point Energies -805.523884 Eh
Sum of electronic and thermal Energies -805.515870 Eh
Sum of electronic and thermal Enthalpies -805.514925 Eh
Sum of electronic and thermal Free Energies -805.557309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8117 -0.4571 -0.2929 4.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3400 -62.7400 -55.4840 3.5597 -1.3124 0.6143

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