GENERAL INFO

Title: 000296746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9ClO
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: -806.880865075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8893 -2.0089 -0.5220 2.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8866 -59.0230 -56.3223 1.4791 2.2760 0.1229

JOB |

Energies

Energy Value Units
SCF Done: -806.880900178 Eh
Zero-point correction 0.145431 Eh
Thermal correction to Energy 0.153027 Eh
Thermal correction to Enthalpy 0.153972 Eh
Thermal correction to Gibbs Free Energy 0.112952 Eh
Sum of electronic and zero-point Energies -806.735469 Eh
Sum of electronic and thermal Energies -806.727873 Eh
Sum of electronic and thermal Enthalpies -806.726929 Eh
Sum of electronic and thermal Free Energies -806.767949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6141 2.0611 -0.6887 2.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6817 -59.5736 -56.2289 4.2978 -2.1551 0.3665

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