GENERAL INFO

Title: 000201471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1035.44487896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9623 1.2982 0.0369 1.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3589 -85.9533 -91.9556 -9.4230 -0.2163 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -1035.44487684 Eh
Zero-point correction 0.190980 Eh
Thermal correction to Energy 0.204941 Eh
Thermal correction to Enthalpy 0.205885 Eh
Thermal correction to Gibbs Free Energy 0.148104 Eh
Sum of electronic and zero-point Energies -1035.253897 Eh
Sum of electronic and thermal Energies -1035.239936 Eh
Sum of electronic and thermal Enthalpies -1035.238992 Eh
Sum of electronic and thermal Free Energies -1035.296773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9498 -1.3080 0.0031 1.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9638 -86.0088 -91.9490 -9.7448 -0.0123 0.0682

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