GENERAL INFO

Title: 000148860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79921
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: -922.193153699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0442 0.0063 -2.6572 2.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3956 -68.7344 -83.2516 2.6784 -10.4424 -0.6775

JOB |

Energies

Energy Value Units
SCF Done: -922.193164823 Eh
Zero-point correction 0.181913 Eh
Thermal correction to Energy 0.193482 Eh
Thermal correction to Enthalpy 0.194426 Eh
Thermal correction to Gibbs Free Energy 0.141732 Eh
Sum of electronic and zero-point Energies -922.011252 Eh
Sum of electronic and thermal Energies -921.999683 Eh
Sum of electronic and thermal Enthalpies -921.998739 Eh
Sum of electronic and thermal Free Energies -922.051433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1456 -0.0613 -2.6145 2.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8452 -68.6413 -83.7868 2.4541 11.8563 0.4922

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