GENERAL INFO

Title: 000221989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130312
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: -1224.97327941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5291 0.2831 -2.0031 2.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2650 -106.1758 -111.5629 2.0898 13.8968 -3.3749

JOB |

Energies

Energy Value Units
SCF Done: -1224.97325677 Eh
Zero-point correction 0.228531 Eh
Thermal correction to Energy 0.245063 Eh
Thermal correction to Enthalpy 0.246007 Eh
Thermal correction to Gibbs Free Energy 0.179784 Eh
Sum of electronic and zero-point Energies -1224.744726 Eh
Sum of electronic and thermal Energies -1224.728194 Eh
Sum of electronic and thermal Enthalpies -1224.727249 Eh
Sum of electronic and thermal Free Energies -1224.793473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1643 -0.8413 -2.0899 2.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1723 -107.7300 -104.5614 8.4389 11.8104 -1.5345

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