GENERAL INFO

Title: 000011530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 1 O 2
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: -845.170941464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7429 2.0050 0.0117 4.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8064 -64.1654 -59.6138 -7.1394 -0.0354 0.0677

JOB |

Energies

Energy Value Units
SCF Done: -845.170951176 Eh
Zero-point correction 0.162305 Eh
Thermal correction to Energy 0.172729 Eh
Thermal correction to Enthalpy 0.173673 Eh
Thermal correction to Gibbs Free Energy 0.124627 Eh
Sum of electronic and zero-point Energies -845.008646 Eh
Sum of electronic and thermal Energies -844.998222 Eh
Sum of electronic and thermal Enthalpies -844.997278 Eh
Sum of electronic and thermal Free Energies -845.046324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7028 -2.0781 0.0245 4.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4990 -64.6184 -59.6139 -6.5474 0.0703 -0.0362

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