GENERAL INFO

Title: 000096084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -947.592771890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9645 1.2145 2.5202 3.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1455 -93.9232 -93.3757 5.9841 4.9027 -4.4764

JOB |

Energies

Energy Value Units
SCF Done: -947.592726901 Eh
Zero-point correction 0.332867 Eh
Thermal correction to Energy 0.350322 Eh
Thermal correction to Enthalpy 0.351266 Eh
Thermal correction to Gibbs Free Energy 0.284090 Eh
Sum of electronic and zero-point Energies -947.259860 Eh
Sum of electronic and thermal Energies -947.242405 Eh
Sum of electronic and thermal Enthalpies -947.241461 Eh
Sum of electronic and thermal Free Energies -947.308637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6988 -0.3383 2.0710 3.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7157 -88.9729 -90.7973 -0.0080 3.9588 -0.2371

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