GENERAL INFO

Title: 000096277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64442
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: -1033.26609586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2375 2.5451 0.1641 4.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9467 -80.6540 -84.0283 -9.8262 -0.8127 -0.3652

JOB |

Energies

Energy Value Units
SCF Done: -1033.26607846 Eh
Zero-point correction 0.161023 Eh
Thermal correction to Energy 0.174201 Eh
Thermal correction to Enthalpy 0.175145 Eh
Thermal correction to Gibbs Free Energy 0.117468 Eh
Sum of electronic and zero-point Energies -1033.105056 Eh
Sum of electronic and thermal Energies -1033.091878 Eh
Sum of electronic and thermal Enthalpies -1033.090934 Eh
Sum of electronic and thermal Free Energies -1033.148611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1968 -2.6013 -0.0151 4.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2532 -80.6685 -83.9157 10.6040 0.0716 -0.2020

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