GENERAL INFO

Title: 000258980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20ClN3O
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: -1243.90769670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1315 -2.9026 2.2179 3.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7554 -114.6576 -121.3236 -2.3236 -4.9602 1.9683

JOB |

Energies

Energy Value Units
SCF Done: -1243.90773932 Eh
Zero-point correction 0.322959 Eh
Thermal correction to Energy 0.341742 Eh
Thermal correction to Enthalpy 0.342686 Eh
Thermal correction to Gibbs Free Energy 0.275672 Eh
Sum of electronic and zero-point Energies -1243.584781 Eh
Sum of electronic and thermal Energies -1243.565998 Eh
Sum of electronic and thermal Enthalpies -1243.565053 Eh
Sum of electronic and thermal Free Energies -1243.632068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2038 3.2103 -1.7354 3.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3845 -114.6676 -120.8176 -2.7653 6.0028 3.2261

Report data Creative Commons License
This HTML file Creative Commons License