GENERAL INFO

Title: 000239450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21ClO2
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: -1041.41066436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5854 1.9170 -0.1598 2.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8524 -103.6622 -93.9071 -0.9833 1.2388 2.8772

JOB |

Energies

Energy Value Units
SCF Done: -1041.41077180 Eh
Zero-point correction 0.302796 Eh
Thermal correction to Energy 0.319775 Eh
Thermal correction to Enthalpy 0.320719 Eh
Thermal correction to Gibbs Free Energy 0.256000 Eh
Sum of electronic and zero-point Energies -1041.107976 Eh
Sum of electronic and thermal Energies -1041.090997 Eh
Sum of electronic and thermal Enthalpies -1041.090052 Eh
Sum of electronic and thermal Free Energies -1041.154772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6153 -1.7980 0.6095 2.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8433 -100.2921 -96.4297 0.7822 -0.5385 5.0069

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