GENERAL INFO

Title: 000013012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Cl 1 O 1
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: -808.078186959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8085 1.5272 -0.7787 4.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9156 -61.9281 -63.4595 1.6682 -0.1923 5.3702

JOB |

Energies

Energy Value Units
SCF Done: -808.078210735 Eh
Zero-point correction 0.167266 Eh
Thermal correction to Energy 0.176239 Eh
Thermal correction to Enthalpy 0.177183 Eh
Thermal correction to Gibbs Free Energy 0.132856 Eh
Sum of electronic and zero-point Energies -807.910945 Eh
Sum of electronic and thermal Energies -807.901972 Eh
Sum of electronic and thermal Enthalpies -807.901028 Eh
Sum of electronic and thermal Free Energies -807.945355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1673 -2.5305 -1.0044 4.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8686 -64.8284 -61.8253 1.1007 -0.9529 -5.6974

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