GENERAL INFO

Title: 000081993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -997.397172806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5525 -1.4667 0.9938 3.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5854 -82.2957 -83.8136 1.6387 -1.2673 -1.9427

JOB |

Energies

Energy Value Units
SCF Done: -997.397160253 Eh
Zero-point correction 0.185009 Eh
Thermal correction to Energy 0.198284 Eh
Thermal correction to Enthalpy 0.199228 Eh
Thermal correction to Gibbs Free Energy 0.142638 Eh
Sum of electronic and zero-point Energies -997.212152 Eh
Sum of electronic and thermal Energies -997.198876 Eh
Sum of electronic and thermal Enthalpies -997.197932 Eh
Sum of electronic and thermal Free Energies -997.254522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4959 1.8503 -0.0017 3.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2393 -80.5931 -85.1372 2.6689 0.0194 -0.0867

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