GENERAL INFO

Title: 000076748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -844.927931641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2419 1.0705 0.0000 3.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4014 -57.5499 -69.0704 -5.6841 -0.0011 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -844.927925778 Eh
Zero-point correction 0.147841 Eh
Thermal correction to Energy 0.157871 Eh
Thermal correction to Enthalpy 0.158815 Eh
Thermal correction to Gibbs Free Energy 0.112263 Eh
Sum of electronic and zero-point Energies -844.780085 Eh
Sum of electronic and thermal Energies -844.770054 Eh
Sum of electronic and thermal Enthalpies -844.769110 Eh
Sum of electronic and thermal Free Energies -844.815663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2136 -1.1528 0.0000 3.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5137 -57.3218 -69.0704 5.7393 0.0010 0.0001

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