GENERAL INFO

Title: 000036664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 2
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: -958.153841400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9768 -1.5493 2.0066 2.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0412 -74.0507 -79.1685 9.0718 9.1380 -0.2480

JOB |

Energies

Energy Value Units
SCF Done: -958.153825841 Eh
Zero-point correction 0.158567 Eh
Thermal correction to Energy 0.170351 Eh
Thermal correction to Enthalpy 0.171295 Eh
Thermal correction to Gibbs Free Energy 0.118729 Eh
Sum of electronic and zero-point Energies -957.995259 Eh
Sum of electronic and thermal Energies -957.983475 Eh
Sum of electronic and thermal Enthalpies -957.982530 Eh
Sum of electronic and thermal Free Energies -958.035097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0722 -1.4759 -2.0134 2.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2498 -74.1680 -77.8577 -9.9014 8.1442 -0.0681

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