GENERAL INFO

Title: 000221900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO2
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: -1036.62839915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8203 0.0784 1.1712 3.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6164 -86.8357 -91.2152 -2.9145 -6.0583 -1.2730

JOB |

Energies

Energy Value Units
SCF Done: -1036.62846369 Eh
Zero-point correction 0.214435 Eh
Thermal correction to Energy 0.227961 Eh
Thermal correction to Enthalpy 0.228905 Eh
Thermal correction to Gibbs Free Energy 0.172626 Eh
Sum of electronic and zero-point Energies -1036.414028 Eh
Sum of electronic and thermal Energies -1036.400503 Eh
Sum of electronic and thermal Enthalpies -1036.399558 Eh
Sum of electronic and thermal Free Energies -1036.455837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7194 0.0923 1.3869 3.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0849 -86.2822 -90.5931 -1.1113 -6.5094 0.1565

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