GENERAL INFO

Title: 000011858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6875
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: -919.113166901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0892 -2.7156 3.0705 4.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6400 -70.9787 -68.5026 2.8094 -3.3644 -1.0286

JOB |

Energies

Energy Value Units
SCF Done: -919.113145214 Eh
Zero-point correction 0.142049 Eh
Thermal correction to Energy 0.154289 Eh
Thermal correction to Enthalpy 0.155233 Eh
Thermal correction to Gibbs Free Energy 0.100984 Eh
Sum of electronic and zero-point Energies -918.971097 Eh
Sum of electronic and thermal Energies -918.958856 Eh
Sum of electronic and thermal Enthalpies -918.957912 Eh
Sum of electronic and thermal Free Energies -919.012161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2039 2.2144 -3.4111 4.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7939 -69.7733 -69.4002 -4.2260 2.2446 -1.0741

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