GENERAL INFO

Title: 000085977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -964.098766155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2116 -0.2670 -0.1446 2.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1447 -86.1370 -80.2233 2.6939 1.4306 3.2464

JOB |

Energies

Energy Value Units
SCF Done: -964.098737794 Eh
Zero-point correction 0.268527 Eh
Thermal correction to Energy 0.283535 Eh
Thermal correction to Enthalpy 0.284479 Eh
Thermal correction to Gibbs Free Energy 0.223838 Eh
Sum of electronic and zero-point Energies -963.830211 Eh
Sum of electronic and thermal Energies -963.815203 Eh
Sum of electronic and thermal Enthalpies -963.814259 Eh
Sum of electronic and thermal Free Energies -963.874900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2154 -0.1396 -0.2367 2.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6069 -87.2774 -79.2101 2.9334 1.6668 1.9753

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