GENERAL INFO

Title: 000274452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169875
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: -959.276428894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8033 1.6245 -0.6059 1.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2775 -81.2979 -78.8922 -2.2780 -0.0480 2.2633

JOB |

Energies

Energy Value Units
SCF Done: -959.276347678 Eh
Zero-point correction 0.182973 Eh
Thermal correction to Energy 0.193019 Eh
Thermal correction to Enthalpy 0.193964 Eh
Thermal correction to Gibbs Free Energy 0.147001 Eh
Sum of electronic and zero-point Energies -959.093375 Eh
Sum of electronic and thermal Energies -959.083328 Eh
Sum of electronic and thermal Enthalpies -959.082384 Eh
Sum of electronic and thermal Free Energies -959.129346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7571 -1.7098 -0.3929 1.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5653 -80.9115 -78.3375 -2.7345 0.4041 -1.7832

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