GENERAL INFO

Title: 000103772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83488
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: -828.652733569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2368 -0.0321 -0.3116 3.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8832 -67.8621 -69.4128 0.5546 -0.4617 -0.9434

JOB |

Energies

Energy Value Units
SCF Done: -828.652766227 Eh
Zero-point correction 0.229758 Eh
Thermal correction to Energy 0.240876 Eh
Thermal correction to Enthalpy 0.241821 Eh
Thermal correction to Gibbs Free Energy 0.192304 Eh
Sum of electronic and zero-point Energies -828.423008 Eh
Sum of electronic and thermal Energies -828.411890 Eh
Sum of electronic and thermal Enthalpies -828.410946 Eh
Sum of electronic and thermal Free Energies -828.460462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2500 0.0414 -0.1058 3.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0299 -67.8526 -69.4272 0.4755 -0.5106 0.9704

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