GENERAL INFO

Title: 000036723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 Cl 1
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: -970.839230096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3610 -1.3827 -2.0929 2.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6596 -101.5107 -98.4469 5.0190 5.4552 -3.1454

JOB |

Energies

Energy Value Units
SCF Done: -970.839220387 Eh
Zero-point correction 0.371804 Eh
Thermal correction to Energy 0.391178 Eh
Thermal correction to Enthalpy 0.392123 Eh
Thermal correction to Gibbs Free Energy 0.320411 Eh
Sum of electronic and zero-point Energies -970.467416 Eh
Sum of electronic and thermal Energies -970.448042 Eh
Sum of electronic and thermal Enthalpies -970.447098 Eh
Sum of electronic and thermal Free Energies -970.518810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3966 1.4591 2.0339 2.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7515 -101.3012 -97.8405 -4.9903 -4.9101 -2.5876

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