GENERAL INFO

Title: 000274413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11ClO2
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: -845.177689703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8945 -0.6147 0.0142 2.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0981 -66.0540 -59.5689 -6.2699 -0.0751 -0.0690

JOB |

Energies

Energy Value Units
SCF Done: -845.177686659 Eh
Zero-point correction 0.162770 Eh
Thermal correction to Energy 0.174174 Eh
Thermal correction to Enthalpy 0.175118 Eh
Thermal correction to Gibbs Free Energy 0.122731 Eh
Sum of electronic and zero-point Energies -845.014917 Eh
Sum of electronic and thermal Energies -845.003513 Eh
Sum of electronic and thermal Enthalpies -845.002568 Eh
Sum of electronic and thermal Free Energies -845.054956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8841 -0.6619 0.0068 2.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1971 -65.9016 -59.5683 6.4612 0.0119 0.0167

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