GENERAL INFO

Title: 000232513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClO4
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: -1224.93772572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6984 -2.6348 0.2735 2.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6787 -106.1758 -109.2210 -2.7668 -2.0163 0.4914

JOB |

Energies

Energy Value Units
SCF Done: -1224.93771660 Eh
Zero-point correction 0.229085 Eh
Thermal correction to Energy 0.243784 Eh
Thermal correction to Enthalpy 0.244728 Eh
Thermal correction to Gibbs Free Energy 0.186685 Eh
Sum of electronic and zero-point Energies -1224.708631 Eh
Sum of electronic and thermal Energies -1224.693933 Eh
Sum of electronic and thermal Enthalpies -1224.692989 Eh
Sum of electronic and thermal Free Energies -1224.751031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6527 -2.6580 0.1194 2.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9884 -105.2691 -109.1413 -2.8506 -2.2740 0.6945

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