GENERAL INFO

Title: 000248826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO3
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: -1072.53474320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3994 1.3975 1.1559 3.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7218 -80.9993 -91.7504 -9.0778 2.6805 -5.3419

JOB |

Energies

Energy Value Units
SCF Done: -1072.53477750 Eh
Zero-point correction 0.189587 Eh
Thermal correction to Energy 0.203670 Eh
Thermal correction to Enthalpy 0.204615 Eh
Thermal correction to Gibbs Free Energy 0.146650 Eh
Sum of electronic and zero-point Energies -1072.345191 Eh
Sum of electronic and thermal Energies -1072.331107 Eh
Sum of electronic and thermal Enthalpies -1072.330163 Eh
Sum of electronic and thermal Free Energies -1072.388128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5321 -0.7267 -1.3577 3.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1017 -80.9361 -93.0201 9.5148 0.9146 -2.0997

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