GENERAL INFO

Title: 000036246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -917.890283562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9735 2.9920 1.9210 5.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3463 -69.3814 -63.2480 7.3014 -0.3746 1.3475

JOB |

Energies

Energy Value Units
SCF Done: -917.890285222 Eh
Zero-point correction 0.121601 Eh
Thermal correction to Energy 0.131795 Eh
Thermal correction to Enthalpy 0.132739 Eh
Thermal correction to Gibbs Free Energy 0.084523 Eh
Sum of electronic and zero-point Energies -917.768684 Eh
Sum of electronic and thermal Energies -917.758491 Eh
Sum of electronic and thermal Enthalpies -917.757547 Eh
Sum of electronic and thermal Free Energies -917.805762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7470 -3.1376 2.1319 5.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1728 -71.5193 -62.8335 6.1986 0.2908 -0.7348

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