GENERAL INFO

Title: 000097038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -922.265235552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6222 0.0048 0.1454 4.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9463 -69.7240 -82.3398 -0.2588 0.9844 -1.4304

JOB |

Energies

Energy Value Units
SCF Done: -922.265258856 Eh
Zero-point correction 0.180044 Eh
Thermal correction to Energy 0.192887 Eh
Thermal correction to Enthalpy 0.193831 Eh
Thermal correction to Gibbs Free Energy 0.140063 Eh
Sum of electronic and zero-point Energies -922.085215 Eh
Sum of electronic and thermal Energies -922.072372 Eh
Sum of electronic and thermal Enthalpies -922.071428 Eh
Sum of electronic and thermal Free Energies -922.125196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5939 -0.4988 -0.1683 4.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1949 -70.7568 -81.4157 -1.4600 0.8551 -3.3764

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