GENERAL INFO

Title: 000220317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClO2
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: -959.316773911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2643 -0.4851 1.4549 2.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0540 -75.2505 -78.7528 2.2384 -8.5844 6.1968

JOB |

Energies

Energy Value Units
SCF Done: -959.316778650 Eh
Zero-point correction 0.179940 Eh
Thermal correction to Energy 0.192243 Eh
Thermal correction to Enthalpy 0.193187 Eh
Thermal correction to Gibbs Free Energy 0.140365 Eh
Sum of electronic and zero-point Energies -959.136839 Eh
Sum of electronic and thermal Energies -959.124535 Eh
Sum of electronic and thermal Enthalpies -959.123591 Eh
Sum of electronic and thermal Free Energies -959.176414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1438 -0.0722 1.6964 2.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1078 -71.8391 -80.1765 0.2115 9.0616 -4.1246

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