GENERAL INFO

Title: 000089096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 1
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: -883.007684874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8209 -0.0114 0.0805 3.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5984 -62.5133 -76.4112 -0.2257 0.4805 -1.3212

JOB |

Energies

Energy Value Units
SCF Done: -883.007684219 Eh
Zero-point correction 0.152961 Eh
Thermal correction to Energy 0.163972 Eh
Thermal correction to Enthalpy 0.164916 Eh
Thermal correction to Gibbs Free Energy 0.115667 Eh
Sum of electronic and zero-point Energies -882.854723 Eh
Sum of electronic and thermal Energies -882.843712 Eh
Sum of electronic and thermal Enthalpies -882.842768 Eh
Sum of electronic and thermal Free Energies -882.892017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7042 -0.9079 -0.2427 3.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4956 -63.9569 -75.6136 -2.5245 1.0120 -3.3057

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