GENERAL INFO

Title: 000112026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 1 N 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: -828.654218189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0617 0.5432 0.3360 3.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5761 -68.0853 -69.5986 2.3506 0.3678 0.3368

JOB |

Energies

Energy Value Units
SCF Done: -828.654242520 Eh
Zero-point correction 0.229300 Eh
Thermal correction to Energy 0.240555 Eh
Thermal correction to Enthalpy 0.241499 Eh
Thermal correction to Gibbs Free Energy 0.191304 Eh
Sum of electronic and zero-point Energies -828.424942 Eh
Sum of electronic and thermal Energies -828.413687 Eh
Sum of electronic and thermal Enthalpies -828.412743 Eh
Sum of electronic and thermal Free Energies -828.462939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0966 0.4054 0.1661 3.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0145 -67.7901 -69.6718 1.0948 -0.5114 0.2054

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