GENERAL INFO

Title: 000056365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -945.210374348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1912 -2.4448 0.3071 2.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9129 -93.8995 -88.1400 -3.7293 -1.2857 -0.3710

JOB |

Energies

Energy Value Units
SCF Done: -945.210335076 Eh
Zero-point correction 0.289922 Eh
Thermal correction to Energy 0.303944 Eh
Thermal correction to Enthalpy 0.304888 Eh
Thermal correction to Gibbs Free Energy 0.251356 Eh
Sum of electronic and zero-point Energies -944.920413 Eh
Sum of electronic and thermal Energies -944.906391 Eh
Sum of electronic and thermal Enthalpies -944.905447 Eh
Sum of electronic and thermal Free Energies -944.958979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4284 1.2056 -0.3750 2.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6069 -87.0732 -88.1194 4.3293 1.0718 0.6285

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