GENERAL INFO

Title: 000081985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -922.249054986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6621 0.5372 2.6372 3.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7444 -80.0249 -79.6238 1.6275 -4.5923 -0.0671

JOB |

Energies

Energy Value Units
SCF Done: -922.249030873 Eh
Zero-point correction 0.181413 Eh
Thermal correction to Energy 0.193250 Eh
Thermal correction to Enthalpy 0.194195 Eh
Thermal correction to Gibbs Free Energy 0.143224 Eh
Sum of electronic and zero-point Energies -922.067618 Eh
Sum of electronic and thermal Energies -922.055780 Eh
Sum of electronic and thermal Enthalpies -922.054836 Eh
Sum of electronic and thermal Free Energies -922.105807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5317 -1.0685 2.5532 3.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9279 -79.9317 -80.2276 1.4578 3.9876 0.1578

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