GENERAL INFO

Title: 000123496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 1 O 3
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: -919.136957520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6516 4.2176 -0.9557 4.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6833 -68.7495 -67.8776 4.6557 1.8906 3.1958

JOB |

Energies

Energy Value Units
SCF Done: -919.136968305 Eh
Zero-point correction 0.141637 Eh
Thermal correction to Energy 0.153687 Eh
Thermal correction to Enthalpy 0.154631 Eh
Thermal correction to Gibbs Free Energy 0.103078 Eh
Sum of electronic and zero-point Energies -918.995331 Eh
Sum of electronic and thermal Energies -918.983281 Eh
Sum of electronic and thermal Enthalpies -918.982337 Eh
Sum of electronic and thermal Free Energies -919.033891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7883 3.1811 2.8483 4.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3171 -64.6995 -71.2132 -4.3630 -1.3437 -1.2876

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