GENERAL INFO

Title: 000084311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54945
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: -884.428722427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8842 2.7359 0.0441 3.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7042 -72.7972 -65.9514 3.2948 0.1318 -0.0473

JOB |

Energies

Energy Value Units
SCF Done: -884.428727078 Eh
Zero-point correction 0.190746 Eh
Thermal correction to Energy 0.203528 Eh
Thermal correction to Enthalpy 0.204472 Eh
Thermal correction to Gibbs Free Energy 0.148603 Eh
Sum of electronic and zero-point Energies -884.237981 Eh
Sum of electronic and thermal Energies -884.225200 Eh
Sum of electronic and thermal Enthalpies -884.224255 Eh
Sum of electronic and thermal Free Energies -884.280124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9451 -2.6706 0.0052 3.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5464 -72.4870 -65.9524 1.5951 -0.1087 -0.0620

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