GENERAL INFO

Title: 000239553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7ClO4
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: -955.003722456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9551 -0.6303 0.2677 1.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3973 -74.4271 -63.1822 6.0510 4.8607 6.9871

JOB |

Energies

Energy Value Units
SCF Done: -955.003775247 Eh
Zero-point correction 0.120622 Eh
Thermal correction to Energy 0.131504 Eh
Thermal correction to Enthalpy 0.132448 Eh
Thermal correction to Gibbs Free Energy 0.081377 Eh
Sum of electronic and zero-point Energies -954.883153 Eh
Sum of electronic and thermal Energies -954.872271 Eh
Sum of electronic and thermal Enthalpies -954.871327 Eh
Sum of electronic and thermal Free Energies -954.922398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7731 -0.8514 -0.2414 1.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9415 -73.7621 -62.1703 -7.6468 4.6556 -5.6732

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