GENERAL INFO

Title: 000239447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17ClO2
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: -1000.97212142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3507 -2.1227 -1.3207 2.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1031 -95.3569 -84.9251 6.2036 4.0107 -1.2471

JOB |

Energies

Energy Value Units
SCF Done: -1000.97180551 Eh
Zero-point correction 0.255261 Eh
Thermal correction to Energy 0.268614 Eh
Thermal correction to Enthalpy 0.269559 Eh
Thermal correction to Gibbs Free Energy 0.214223 Eh
Sum of electronic and zero-point Energies -1000.716544 Eh
Sum of electronic and thermal Energies -1000.703191 Eh
Sum of electronic and thermal Enthalpies -1000.702247 Eh
Sum of electronic and thermal Free Energies -1000.757582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0623 2.5162 -0.1911 2.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8177 -90.2765 -85.9891 8.3125 -0.6612 -4.8386

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