GENERAL INFO

Title: 000238665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11ClO4
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: -995.436021340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8077 2.2555 -0.5980 2.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8314 -75.4130 -71.3489 3.1602 -0.4734 -4.5230

JOB |

Energies

Energy Value Units
SCF Done: -995.435987897 Eh
Zero-point correction 0.170893 Eh
Thermal correction to Energy 0.183173 Eh
Thermal correction to Enthalpy 0.184117 Eh
Thermal correction to Gibbs Free Energy 0.131519 Eh
Sum of electronic and zero-point Energies -995.265095 Eh
Sum of electronic and thermal Energies -995.252815 Eh
Sum of electronic and thermal Enthalpies -995.251871 Eh
Sum of electronic and thermal Free Energies -995.304469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4175 2.9181 -0.1512 2.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9947 -66.6731 -72.9587 1.8007 3.6983 -3.2147

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