GENERAL INFO

Title: 000224975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO4
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: -1146.50225197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4967 -0.0001 1.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3452 -108.6929 -93.1772 -0.0008 -1.1223 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1146.50225365 Eh
Zero-point correction 0.170891 Eh
Thermal correction to Energy 0.186111 Eh
Thermal correction to Enthalpy 0.187055 Eh
Thermal correction to Gibbs Free Energy 0.126800 Eh
Sum of electronic and zero-point Energies -1146.331363 Eh
Sum of electronic and thermal Energies -1146.316143 Eh
Sum of electronic and thermal Enthalpies -1146.315199 Eh
Sum of electronic and thermal Free Energies -1146.375454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4968 0.0001 1.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3068 -109.4533 -93.2157 0.0000 -0.0063 -0.0001

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