GENERAL INFO

Title: 000290308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11ClO2
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: -883.133520600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4912 0.0838 0.2052 2.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0451 -69.2557 -64.1563 0.4382 1.7725 5.6434

JOB |

Energies

Energy Value Units
SCF Done: -883.133534834 Eh
Zero-point correction 0.165871 Eh
Thermal correction to Energy 0.177703 Eh
Thermal correction to Enthalpy 0.178647 Eh
Thermal correction to Gibbs Free Energy 0.125835 Eh
Sum of electronic and zero-point Energies -882.967664 Eh
Sum of electronic and thermal Energies -882.955832 Eh
Sum of electronic and thermal Enthalpies -882.954888 Eh
Sum of electronic and thermal Free Energies -883.007700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4789 0.0967 -0.3181 2.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8330 -70.7575 -62.7965 -0.4777 -1.5381 4.7939

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