GENERAL INFO

Title: 000276044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClO2
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: -998.557743806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5357 -1.9169 -0.7771 2.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6657 -80.1769 -88.4976 -13.0025 2.0382 2.8543

JOB |

Energies

Energy Value Units
SCF Done: -998.557684513 Eh
Zero-point correction 0.210311 Eh
Thermal correction to Energy 0.221632 Eh
Thermal correction to Enthalpy 0.222576 Eh
Thermal correction to Gibbs Free Energy 0.171149 Eh
Sum of electronic and zero-point Energies -998.347374 Eh
Sum of electronic and thermal Energies -998.336052 Eh
Sum of electronic and thermal Enthalpies -998.335108 Eh
Sum of electronic and thermal Free Energies -998.386535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3761 0.0306 -2.1033 2.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4695 -87.2286 -80.5824 -8.1590 9.6522 -2.2980

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