GENERAL INFO

Title: 000177920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1033.25995035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9728 -2.1235 0.9680 3.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6263 -83.4980 -83.2960 16.8358 6.0096 2.4594

JOB |

Energies

Energy Value Units
SCF Done: -1033.25994977 Eh
Zero-point correction 0.160390 Eh
Thermal correction to Energy 0.173604 Eh
Thermal correction to Enthalpy 0.174549 Eh
Thermal correction to Gibbs Free Energy 0.119962 Eh
Sum of electronic and zero-point Energies -1033.099560 Eh
Sum of electronic and thermal Energies -1033.086345 Eh
Sum of electronic and thermal Enthalpies -1033.085401 Eh
Sum of electronic and thermal Free Energies -1033.139988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9878 2.1561 0.8590 3.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3294 -83.0355 -83.9345 16.4680 -5.4242 -0.6173

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