GENERAL INFO

Title: 000092898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59662
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: -844.936646878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3779 -1.1623 -0.6816 1.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8973 -63.0240 -68.4589 1.6734 2.6989 -3.3927

JOB |

Energies

Energy Value Units
SCF Done: -844.936673751 Eh
Zero-point correction 0.149294 Eh
Thermal correction to Energy 0.158724 Eh
Thermal correction to Enthalpy 0.159668 Eh
Thermal correction to Gibbs Free Energy 0.113384 Eh
Sum of electronic and zero-point Energies -844.787380 Eh
Sum of electronic and thermal Energies -844.777950 Eh
Sum of electronic and thermal Enthalpies -844.777006 Eh
Sum of electronic and thermal Free Energies -844.823290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3084 -1.2650 -0.6343 1.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7071 -63.3532 -67.9890 2.3825 3.0877 -3.5985

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