GENERAL INFO

Title: 000279348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO4
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: -1147.65732609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4521 1.3027 1.5007 2.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2087 -92.1161 -98.8276 2.2963 1.0800 -1.7879

JOB |

Energies

Energy Value Units
SCF Done: -1147.65731526 Eh
Zero-point correction 0.192228 Eh
Thermal correction to Energy 0.208088 Eh
Thermal correction to Enthalpy 0.209032 Eh
Thermal correction to Gibbs Free Energy 0.147113 Eh
Sum of electronic and zero-point Energies -1147.465087 Eh
Sum of electronic and thermal Energies -1147.449227 Eh
Sum of electronic and thermal Enthalpies -1147.448283 Eh
Sum of electronic and thermal Free Energies -1147.510202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5991 -1.2721 -1.3726 2.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3737 -91.3999 -98.3318 -3.7223 -0.6294 -2.1204

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