GENERAL INFO

Title: 000079445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51352
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: -1033.23348019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9028 0.3531 -0.2140 4.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7874 -79.1222 -82.1317 -2.1538 0.9895 5.2515

JOB |

Energies

Energy Value Units
SCF Done: -1033.23343383 Eh
Zero-point correction 0.159723 Eh
Thermal correction to Energy 0.172487 Eh
Thermal correction to Enthalpy 0.173431 Eh
Thermal correction to Gibbs Free Energy 0.120175 Eh
Sum of electronic and zero-point Energies -1033.073711 Eh
Sum of electronic and thermal Energies -1033.060947 Eh
Sum of electronic and thermal Enthalpies -1033.060002 Eh
Sum of electronic and thermal Free Energies -1033.113259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8501 0.7404 0.3718 4.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5982 -80.2340 -81.6204 -4.1681 -0.4775 4.9805

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