GENERAL INFO

Title: 000210910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18ClN
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: -982.054051269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8902 0.4753 0.0302 2.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2250 -86.9580 -94.9901 4.6152 -2.8709 0.0655

JOB |

Energies

Energy Value Units
SCF Done: -982.054081566 Eh
Zero-point correction 0.271577 Eh
Thermal correction to Energy 0.286867 Eh
Thermal correction to Enthalpy 0.287811 Eh
Thermal correction to Gibbs Free Energy 0.228296 Eh
Sum of electronic and zero-point Energies -981.782505 Eh
Sum of electronic and thermal Energies -981.767215 Eh
Sum of electronic and thermal Enthalpies -981.766271 Eh
Sum of electronic and thermal Free Energies -981.825785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8841 -0.5002 -0.1062 2.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1627 -87.7553 -93.9358 -5.0575 0.7632 2.4770

Report data Creative Commons License
This HTML file Creative Commons License