GENERAL INFO

Title: 000135563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68833
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: -805.539720364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7118 -0.9542 2.0433 2.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2140 -52.9501 -61.5989 2.7479 3.2132 0.8051

JOB |

Energies

Energy Value Units
SCF Done: -805.539700529 Eh
Zero-point correction 0.114780 Eh
Thermal correction to Energy 0.124813 Eh
Thermal correction to Enthalpy 0.125757 Eh
Thermal correction to Gibbs Free Energy 0.079045 Eh
Sum of electronic and zero-point Energies -805.424921 Eh
Sum of electronic and thermal Energies -805.414888 Eh
Sum of electronic and thermal Enthalpies -805.413944 Eh
Sum of electronic and thermal Free Energies -805.460655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8000 0.7809 -2.0409 2.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1593 -52.9408 -62.0183 -2.6849 -3.9706 0.0625

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