GENERAL INFO

Title: 000082468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -770.025522064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9396 4.1258 0.0257 4.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3752 -58.7852 -56.7423 0.5568 -9.5387 1.9010

JOB |

Energies

Energy Value Units
SCF Done: -770.025512760 Eh
Zero-point correction 0.157703 Eh
Thermal correction to Energy 0.167915 Eh
Thermal correction to Enthalpy 0.168859 Eh
Thermal correction to Gibbs Free Energy 0.119843 Eh
Sum of electronic and zero-point Energies -769.867810 Eh
Sum of electronic and thermal Energies -769.857598 Eh
Sum of electronic and thermal Enthalpies -769.856654 Eh
Sum of electronic and thermal Free Energies -769.905670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1657 3.9481 -0.9804 4.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9626 -57.4350 -56.4287 0.4654 -9.4070 3.2258

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