GENERAL INFO

Title: 000099352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -844.923560105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4257 2.9433 -0.0236 3.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1462 -56.0268 -69.0811 -6.0513 -0.1095 -0.0322

JOB |

Energies

Energy Value Units
SCF Done: -844.923581567 Eh
Zero-point correction 0.147621 Eh
Thermal correction to Energy 0.157840 Eh
Thermal correction to Enthalpy 0.158784 Eh
Thermal correction to Gibbs Free Energy 0.111127 Eh
Sum of electronic and zero-point Energies -844.775961 Eh
Sum of electronic and thermal Energies -844.765742 Eh
Sum of electronic and thermal Enthalpies -844.764798 Eh
Sum of electronic and thermal Free Energies -844.812454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1515 2.1480 0.0318 3.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9445 -53.3247 -69.0815 1.9460 -0.1215 0.0026

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