GENERAL INFO

Title: 000275571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21Cl
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: -967.240218684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7867 1.0113 2.3355 2.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9129 -92.2435 -97.2837 3.2774 7.4406 -1.8069

JOB |

Energies

Energy Value Units
SCF Done: -967.240184174 Eh
Zero-point correction 0.308789 Eh
Thermal correction to Energy 0.323160 Eh
Thermal correction to Enthalpy 0.324105 Eh
Thermal correction to Gibbs Free Energy 0.268915 Eh
Sum of electronic and zero-point Energies -966.931395 Eh
Sum of electronic and thermal Energies -966.917024 Eh
Sum of electronic and thermal Enthalpies -966.916080 Eh
Sum of electronic and thermal Free Energies -966.971270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0479 1.9567 -1.4728 2.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1994 -93.5924 -93.6222 -6.0922 4.5648 1.9708

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