GENERAL INFO

Title: 000228762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClO2
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: -1002.17475332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9057 1.9848 0.0130 4.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1501 -90.5888 -85.1568 -12.0890 -0.0257 0.0660

JOB |

Energies

Energy Value Units
SCF Done: -1002.17475806 Eh
Zero-point correction 0.273952 Eh
Thermal correction to Energy 0.289925 Eh
Thermal correction to Enthalpy 0.290870 Eh
Thermal correction to Gibbs Free Energy 0.227461 Eh
Sum of electronic and zero-point Energies -1001.900806 Eh
Sum of electronic and thermal Energies -1001.884833 Eh
Sum of electronic and thermal Enthalpies -1001.883889 Eh
Sum of electronic and thermal Free Energies -1001.947297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8848 -2.0254 0.0173 4.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5744 -90.9840 -85.1582 -11.6023 0.0920 -0.0340

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