GENERAL INFO

Title: 000154861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -878.648513242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5596 -0.0360 0.1612 2.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9461 -61.2939 -57.9596 1.0197 -0.0082 0.7346

JOB |

Energies

Energy Value Units
SCF Done: -878.648547882 Eh
Zero-point correction 0.092051 Eh
Thermal correction to Energy 0.101740 Eh
Thermal correction to Enthalpy 0.102684 Eh
Thermal correction to Gibbs Free Energy 0.055949 Eh
Sum of electronic and zero-point Energies -878.556497 Eh
Sum of electronic and thermal Energies -878.546808 Eh
Sum of electronic and thermal Enthalpies -878.545864 Eh
Sum of electronic and thermal Free Energies -878.592599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5540 0.2320 -0.0054 2.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5714 -61.1344 -57.8423 -1.3928 0.0123 -0.0178

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