GENERAL INFO

Title: 000296043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26ClNO
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: -1100.08903139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1042 -1.9661 -0.3175 2.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8782 -104.4566 -111.9329 -4.2715 3.7372 -2.4215

JOB |

Energies

Energy Value Units
SCF Done: -1100.08893130 Eh
Zero-point correction 0.370487 Eh
Thermal correction to Energy 0.391417 Eh
Thermal correction to Enthalpy 0.392361 Eh
Thermal correction to Gibbs Free Energy 0.315519 Eh
Sum of electronic and zero-point Energies -1099.718444 Eh
Sum of electronic and thermal Energies -1099.697514 Eh
Sum of electronic and thermal Enthalpies -1099.696570 Eh
Sum of electronic and thermal Free Energies -1099.773412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1678 1.6939 -0.9756 2.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7039 -103.2974 -112.6409 -5.2995 -2.5222 -0.3275

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