GENERAL INFO

Title: 000286975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185183
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: -967.275881185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0045 2.3957 2.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1777 -92.1607 -96.6025 0.0029 -0.0062 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -967.275973816 Eh
Zero-point correction 0.313069 Eh
Thermal correction to Energy 0.325516 Eh
Thermal correction to Enthalpy 0.326460 Eh
Thermal correction to Gibbs Free Energy 0.275923 Eh
Sum of electronic and zero-point Energies -966.962905 Eh
Sum of electronic and thermal Energies -966.950458 Eh
Sum of electronic and thermal Enthalpies -966.949514 Eh
Sum of electronic and thermal Free Energies -967.000051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 0.0007 -2.3957 2.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1603 -92.1763 -95.8941 0.0024 -0.0027 0.0056

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