GENERAL INFO

Title: 000107343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -847.322619668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2304 1.4342 -3.3052 4.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5425 -69.1863 -67.4425 -1.9884 4.3626 4.2150

JOB |

Energies

Energy Value Units
SCF Done: -847.322529020 Eh
Zero-point correction 0.195572 Eh
Thermal correction to Energy 0.205479 Eh
Thermal correction to Enthalpy 0.206424 Eh
Thermal correction to Gibbs Free Energy 0.160296 Eh
Sum of electronic and zero-point Energies -847.126957 Eh
Sum of electronic and thermal Energies -847.117050 Eh
Sum of electronic and thermal Enthalpies -847.116105 Eh
Sum of electronic and thermal Free Energies -847.162233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2086 1.7709 3.1600 4.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6845 -69.8098 -66.9371 2.2290 2.6525 -4.7087

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