GENERAL INFO

Title: 000221929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25ClO2
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: -1119.93037451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9574 2.8948 -0.9400 4.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0866 -108.8152 -106.3248 -11.6562 5.0890 2.2397

JOB |

Energies

Energy Value Units
SCF Done: -1119.93034880 Eh
Zero-point correction 0.356854 Eh
Thermal correction to Energy 0.376951 Eh
Thermal correction to Enthalpy 0.377895 Eh
Thermal correction to Gibbs Free Energy 0.302946 Eh
Sum of electronic and zero-point Energies -1119.573495 Eh
Sum of electronic and thermal Energies -1119.553398 Eh
Sum of electronic and thermal Enthalpies -1119.552454 Eh
Sum of electronic and thermal Free Energies -1119.627403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0875 -2.5695 1.3701 4.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2526 -105.9695 -107.8755 8.4612 -7.3950 2.6193

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