GENERAL INFO

Title: 000296048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21ClN2
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: -1076.57774362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1338 -1.3290 0.5280 3.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7655 -99.0231 -107.1370 -5.8660 -5.1903 0.8173

JOB |

Energies

Energy Value Units
SCF Done: -1076.57773106 Eh
Zero-point correction 0.316254 Eh
Thermal correction to Energy 0.334361 Eh
Thermal correction to Enthalpy 0.335305 Eh
Thermal correction to Gibbs Free Energy 0.267338 Eh
Sum of electronic and zero-point Energies -1076.261477 Eh
Sum of electronic and thermal Energies -1076.243370 Eh
Sum of electronic and thermal Enthalpies -1076.242426 Eh
Sum of electronic and thermal Free Energies -1076.310393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1533 -1.2623 -0.5729 3.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8133 -98.6547 -107.1414 5.0912 -4.8668 -0.9448

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