GENERAL INFO

Title: 000069489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41680
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: -845.171299888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2669 -0.1039 -0.0244 4.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8605 -65.9636 -59.9728 1.6419 -0.0989 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -845.171309187 Eh
Zero-point correction 0.162365 Eh
Thermal correction to Energy 0.173584 Eh
Thermal correction to Enthalpy 0.174529 Eh
Thermal correction to Gibbs Free Energy 0.123219 Eh
Sum of electronic and zero-point Energies -845.008944 Eh
Sum of electronic and thermal Energies -844.997725 Eh
Sum of electronic and thermal Enthalpies -844.996781 Eh
Sum of electronic and thermal Free Energies -845.048090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2656 -0.1517 0.0040 4.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7022 -66.2184 -59.9720 -2.4662 0.0027 0.0073

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