GENERAL INFO

Title: 000291901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16ClN
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: -942.816693694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4868 2.2217 -0.6657 2.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2297 -86.1398 -88.4959 0.1265 2.2828 2.3635

JOB |

Energies

Energy Value Units
SCF Done: -942.816692534 Eh
Zero-point correction 0.243320 Eh
Thermal correction to Energy 0.257021 Eh
Thermal correction to Enthalpy 0.257965 Eh
Thermal correction to Gibbs Free Energy 0.202689 Eh
Sum of electronic and zero-point Energies -942.573373 Eh
Sum of electronic and thermal Energies -942.559671 Eh
Sum of electronic and thermal Enthalpies -942.558727 Eh
Sum of electronic and thermal Free Energies -942.614003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4370 -2.2129 0.7275 2.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8314 -85.0563 -88.7463 -0.2733 0.0003 1.9694

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