GENERAL INFO

Title: 000244457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149219
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: -1002.16698895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1544 3.0162 0.0821 3.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0766 -90.5546 -87.7595 8.5544 0.6919 0.8699

JOB |

Energies

Energy Value Units
SCF Done: -1002.16702220 Eh
Zero-point correction 0.273280 Eh
Thermal correction to Energy 0.288690 Eh
Thermal correction to Enthalpy 0.289634 Eh
Thermal correction to Gibbs Free Energy 0.230361 Eh
Sum of electronic and zero-point Energies -1001.893742 Eh
Sum of electronic and thermal Energies -1001.878332 Eh
Sum of electronic and thermal Enthalpies -1001.877388 Eh
Sum of electronic and thermal Free Energies -1001.936661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3023 2.8735 -0.4373 3.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7380 -88.6374 -87.9654 6.7117 -1.1366 3.2579

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