GENERAL INFO

Title: 000080195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -922.484191015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2496 -0.6880 -0.0059 4.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1859 -74.6410 -72.6332 -1.3665 1.0261 1.9594

JOB |

Energies

Energy Value Units
SCF Done: -922.484205636 Eh
Zero-point correction 0.199070 Eh
Thermal correction to Energy 0.210486 Eh
Thermal correction to Enthalpy 0.211431 Eh
Thermal correction to Gibbs Free Energy 0.159827 Eh
Sum of electronic and zero-point Energies -922.285135 Eh
Sum of electronic and thermal Energies -922.273719 Eh
Sum of electronic and thermal Enthalpies -922.272775 Eh
Sum of electronic and thermal Free Energies -922.324379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2829 0.3901 -0.1957 4.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8710 -75.0947 -72.4428 -2.7811 -1.3989 -1.9266

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