GENERAL INFO

Title: 000250509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClO3
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: -1110.55012500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4232 -0.7031 -3.2276 4.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5733 -89.0721 -90.7752 7.3379 1.6730 -3.5283

JOB |

Energies

Energy Value Units
SCF Done: -1110.55013007 Eh
Zero-point correction 0.193795 Eh
Thermal correction to Energy 0.208789 Eh
Thermal correction to Enthalpy 0.209733 Eh
Thermal correction to Gibbs Free Energy 0.150054 Eh
Sum of electronic and zero-point Energies -1110.356335 Eh
Sum of electronic and thermal Energies -1110.341341 Eh
Sum of electronic and thermal Enthalpies -1110.340397 Eh
Sum of electronic and thermal Free Energies -1110.400076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4032 0.5098 -3.2789 4.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9368 -86.8229 -92.9995 5.8765 5.3094 -2.2148

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