GENERAL INFO

Title: 000295937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H25ClN2
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: -1002.85437880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2825 1.2959 -2.1937 3.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1337 -96.4377 -101.9668 0.7501 -4.8628 5.0563

JOB |

Energies

Energy Value Units
SCF Done: -1002.85433038 Eh
Zero-point correction 0.347492 Eh
Thermal correction to Energy 0.366551 Eh
Thermal correction to Enthalpy 0.367495 Eh
Thermal correction to Gibbs Free Energy 0.298211 Eh
Sum of electronic and zero-point Energies -1002.506838 Eh
Sum of electronic and thermal Energies -1002.487779 Eh
Sum of electronic and thermal Enthalpies -1002.486835 Eh
Sum of electronic and thermal Free Energies -1002.556120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4005 1.8250 1.6146 3.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8408 -100.4112 -97.1491 -3.4764 -3.6150 -4.3548

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