GENERAL INFO

Title: 000219924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClO2
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: -1034.24297966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0981 0.7101 0.0385 1.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2257 -82.3073 -93.0798 9.3450 0.4403 0.2977

JOB |

Energies

Energy Value Units
SCF Done: -1034.24297213 Eh
Zero-point correction 0.168392 Eh
Thermal correction to Energy 0.181503 Eh
Thermal correction to Enthalpy 0.182447 Eh
Thermal correction to Gibbs Free Energy 0.126644 Eh
Sum of electronic and zero-point Energies -1034.074580 Eh
Sum of electronic and thermal Energies -1034.061469 Eh
Sum of electronic and thermal Enthalpies -1034.060525 Eh
Sum of electronic and thermal Free Energies -1034.116328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1073 -0.6964 -0.0024 1.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3338 -82.1226 -93.0859 -9.4393 -0.0260 -0.0301

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