GENERAL INFO

Title: 000139146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71501
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: -808.089933547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4560 1.8993 1.3316 3.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0782 -66.1121 -62.3780 -3.5706 -1.6583 4.3542

JOB |

Energies

Energy Value Units
SCF Done: -808.089960739 Eh
Zero-point correction 0.165866 Eh
Thermal correction to Energy 0.175164 Eh
Thermal correction to Enthalpy 0.176108 Eh
Thermal correction to Gibbs Free Energy 0.131722 Eh
Sum of electronic and zero-point Energies -807.924094 Eh
Sum of electronic and thermal Energies -807.914797 Eh
Sum of electronic and thermal Enthalpies -807.913852 Eh
Sum of electronic and thermal Free Energies -807.958239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1466 -1.9304 1.7542 3.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9837 -69.8054 -59.4120 -0.5113 2.7742 -1.5494

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