GENERAL INFO

Title: 000294160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20ClN3O
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: -1091.67457258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8424 1.2542 2.1535 3.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5545 -102.8930 -100.8960 -6.1511 -3.8300 -5.8317

JOB |

Energies

Energy Value Units
SCF Done: -1091.67460649 Eh
Zero-point correction 0.299016 Eh
Thermal correction to Energy 0.316149 Eh
Thermal correction to Enthalpy 0.317093 Eh
Thermal correction to Gibbs Free Energy 0.252028 Eh
Sum of electronic and zero-point Energies -1091.375591 Eh
Sum of electronic and thermal Energies -1091.358458 Eh
Sum of electronic and thermal Enthalpies -1091.357514 Eh
Sum of electronic and thermal Free Energies -1091.422579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6010 1.7951 -1.9547 3.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6730 -104.7098 -98.4550 8.3049 -3.5689 4.5129

Report data Creative Commons License
This HTML file Creative Commons License