GENERAL INFO

Title: 000117166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -923.437226578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0744 -0.3807 -1.3064 1.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9015 -77.0510 -75.4689 -3.5237 0.8634 3.1363

JOB |

Energies

Energy Value Units
SCF Done: -923.437249432 Eh
Zero-point correction 0.203938 Eh
Thermal correction to Energy 0.216590 Eh
Thermal correction to Enthalpy 0.217534 Eh
Thermal correction to Gibbs Free Energy 0.163675 Eh
Sum of electronic and zero-point Energies -923.233311 Eh
Sum of electronic and thermal Energies -923.220660 Eh
Sum of electronic and thermal Enthalpies -923.219716 Eh
Sum of electronic and thermal Free Energies -923.273574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1002 -0.1353 1.3329 1.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5708 -78.0500 -74.1369 3.2384 -0.5682 -2.4050

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