GENERAL INFO

Title: 000251281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO3
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: -1111.78728906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3751 -0.2122 0.1421 3.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5371 -94.2730 -95.4402 2.6177 -2.4230 -1.6697

JOB |

Energies

Energy Value Units
SCF Done: -1111.78729450 Eh
Zero-point correction 0.217473 Eh
Thermal correction to Energy 0.233135 Eh
Thermal correction to Enthalpy 0.234079 Eh
Thermal correction to Gibbs Free Energy 0.171508 Eh
Sum of electronic and zero-point Energies -1111.569821 Eh
Sum of electronic and thermal Energies -1111.554160 Eh
Sum of electronic and thermal Enthalpies -1111.553216 Eh
Sum of electronic and thermal Free Energies -1111.615787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3688 0.3260 0.0035 3.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7236 -93.2373 -96.6006 3.2929 0.0258 -0.3387

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