GENERAL INFO

Title: 000016146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -905.948818586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0964 -0.0698 -0.5630 3.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9263 -78.7487 -81.4393 0.0564 -1.6598 -0.2448

JOB |

Energies

Energy Value Units
SCF Done: -905.948789279 Eh
Zero-point correction 0.265888 Eh
Thermal correction to Energy 0.277922 Eh
Thermal correction to Enthalpy 0.278866 Eh
Thermal correction to Gibbs Free Energy 0.226128 Eh
Sum of electronic and zero-point Energies -905.682901 Eh
Sum of electronic and thermal Energies -905.670867 Eh
Sum of electronic and thermal Enthalpies -905.669923 Eh
Sum of electronic and thermal Free Energies -905.722661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1355 0.1247 -0.2500 3.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3245 -78.7453 -81.2824 -0.2436 -0.2776 0.2080

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