GENERAL INFO

Title: 000248827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150291
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: -1147.65868466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8951 -2.2759 -0.5966 2.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8668 -104.2245 -91.7666 -3.7528 -0.1453 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -1147.65866214 Eh
Zero-point correction 0.194250 Eh
Thermal correction to Energy 0.209061 Eh
Thermal correction to Enthalpy 0.210005 Eh
Thermal correction to Gibbs Free Energy 0.150314 Eh
Sum of electronic and zero-point Energies -1147.464412 Eh
Sum of electronic and thermal Energies -1147.449601 Eh
Sum of electronic and thermal Enthalpies -1147.448657 Eh
Sum of electronic and thermal Free Energies -1147.508348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9586 -1.5809 -0.0379 2.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8574 -95.8448 -92.5911 -5.9105 2.1911 1.8283

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