GENERAL INFO

Title: 000020012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Cl 1 N 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1030.46956094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7551 -2.3569 -0.5067 2.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6725 -81.7162 -81.4883 -4.4906 -2.1400 0.5410

JOB |

Energies

Energy Value Units
SCF Done: -1030.46969389 Eh
Zero-point correction 0.256243 Eh
Thermal correction to Energy 0.268087 Eh
Thermal correction to Enthalpy 0.269032 Eh
Thermal correction to Gibbs Free Energy 0.217938 Eh
Sum of electronic and zero-point Energies -1030.213450 Eh
Sum of electronic and thermal Energies -1030.201606 Eh
Sum of electronic and thermal Enthalpies -1030.200662 Eh
Sum of electronic and thermal Free Energies -1030.251756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7900 2.5177 -0.3758 3.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7661 -80.9604 -81.5072 -3.9243 1.7261 -0.7455

Report data Creative Commons License
This HTML file Creative Commons License