GENERAL INFO

Title: 000143874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 1 O 2
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: -884.428623261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9384 -1.6240 0.8158 2.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6340 -65.6107 -73.3479 4.5327 -0.2265 -2.6818

JOB |

Energies

Energy Value Units
SCF Done: -884.428575524 Eh
Zero-point correction 0.190207 Eh
Thermal correction to Energy 0.202897 Eh
Thermal correction to Enthalpy 0.203841 Eh
Thermal correction to Gibbs Free Energy 0.148565 Eh
Sum of electronic and zero-point Energies -884.238368 Eh
Sum of electronic and thermal Energies -884.225679 Eh
Sum of electronic and thermal Enthalpies -884.224735 Eh
Sum of electronic and thermal Free Energies -884.280010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7645 -0.5302 1.9139 2.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7377 -73.4132 -67.2997 1.5825 -3.8486 -2.4809

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