GENERAL INFO

Title: 000265094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClO
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: -809.280811476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9921 0.5896 1.3885 4.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3887 -61.0719 -61.8177 1.1575 -1.6666 1.9612

JOB |

Energies

Energy Value Units
SCF Done: -809.280725247 Eh
Zero-point correction 0.189758 Eh
Thermal correction to Energy 0.199333 Eh
Thermal correction to Enthalpy 0.200277 Eh
Thermal correction to Gibbs Free Energy 0.154760 Eh
Sum of electronic and zero-point Energies -809.090967 Eh
Sum of electronic and thermal Energies -809.081392 Eh
Sum of electronic and thermal Enthalpies -809.080448 Eh
Sum of electronic and thermal Free Energies -809.125965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0730 0.3418 1.2275 4.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2626 -61.1617 -61.7876 2.0469 -0.7473 2.0184

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