GENERAL INFO

Title: 000270608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO2
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: -997.321733675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2246 0.1757 0.0471 0.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3469 -82.6217 -86.2594 8.2855 -5.2763 4.7497

JOB |

Energies

Energy Value Units
SCF Done: -997.321749137 Eh
Zero-point correction 0.184822 Eh
Thermal correction to Energy 0.197605 Eh
Thermal correction to Enthalpy 0.198549 Eh
Thermal correction to Gibbs Free Energy 0.144651 Eh
Sum of electronic and zero-point Energies -997.136927 Eh
Sum of electronic and thermal Energies -997.124144 Eh
Sum of electronic and thermal Enthalpies -997.123200 Eh
Sum of electronic and thermal Free Energies -997.177098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1868 -0.2147 -0.0493 0.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7666 -79.2221 -86.2676 -9.7993 5.9816 3.7309

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