GENERAL INFO

Title: 000144266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 O 3
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: -1111.78489729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8922 -1.5024 0.9505 4.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4267 -83.6905 -100.4720 5.3277 1.3831 4.0721

JOB |

Energies

Energy Value Units
SCF Done: -1111.78483254 Eh
Zero-point correction 0.217703 Eh
Thermal correction to Energy 0.233233 Eh
Thermal correction to Enthalpy 0.234177 Eh
Thermal correction to Gibbs Free Energy 0.171136 Eh
Sum of electronic and zero-point Energies -1111.567129 Eh
Sum of electronic and thermal Energies -1111.551599 Eh
Sum of electronic and thermal Enthalpies -1111.550655 Eh
Sum of electronic and thermal Free Energies -1111.613696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8884 1.1388 -1.3773 4.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3585 -82.5363 -101.2844 -4.8347 -0.5526 -0.7527

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