GENERAL INFO

Title: 000042889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -960.281120574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4039 1.5320 -1.7903 3.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7462 -79.4040 -88.0951 2.5948 1.2643 -0.0214

JOB |

Energies

Energy Value Units
SCF Done: -960.281092332 Eh
Zero-point correction 0.185333 Eh
Thermal correction to Energy 0.198754 Eh
Thermal correction to Enthalpy 0.199699 Eh
Thermal correction to Gibbs Free Energy 0.143540 Eh
Sum of electronic and zero-point Energies -960.095760 Eh
Sum of electronic and thermal Energies -960.082338 Eh
Sum of electronic and thermal Enthalpies -960.081394 Eh
Sum of electronic and thermal Free Energies -960.137552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1002 2.4251 -1.0191 3.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0907 -81.0666 -87.1553 0.6109 2.6767 2.7632

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