GENERAL INFO

Title: 000078819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49862
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: -997.386574022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7772 -2.2265 -0.0776 3.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6349 -81.5437 -85.2131 3.6099 -0.2561 0.3745

JOB |

Energies

Energy Value Units
SCF Done: -997.386589632 Eh
Zero-point correction 0.186226 Eh
Thermal correction to Energy 0.199152 Eh
Thermal correction to Enthalpy 0.200096 Eh
Thermal correction to Gibbs Free Energy 0.143959 Eh
Sum of electronic and zero-point Energies -997.200364 Eh
Sum of electronic and thermal Energies -997.187438 Eh
Sum of electronic and thermal Enthalpies -997.186493 Eh
Sum of electronic and thermal Free Energies -997.242631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6641 -2.3621 0.0031 3.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8906 -82.3666 -85.2340 -3.4355 0.0506 0.0075

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