GENERAL INFO

Title: 000227850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClO2
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: -923.682124462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4419 2.0317 1.7653 2.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2764 -74.7020 -79.2825 8.9266 -2.9421 -0.5027

JOB |

Energies

Energy Value Units
SCF Done: -923.682142726 Eh
Zero-point correction 0.218316 Eh
Thermal correction to Energy 0.232179 Eh
Thermal correction to Enthalpy 0.233123 Eh
Thermal correction to Gibbs Free Energy 0.175395 Eh
Sum of electronic and zero-point Energies -923.463826 Eh
Sum of electronic and thermal Energies -923.449964 Eh
Sum of electronic and thermal Enthalpies -923.449019 Eh
Sum of electronic and thermal Free Energies -923.506748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3526 -1.8655 -1.9578 2.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0381 -68.9792 -79.4249 -9.1139 1.4623 1.2220

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