GENERAL INFO

Title: 000209567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 N 2 O 1
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: -1111.28068429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4699 -0.6290 -1.2916 5.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7260 -96.2905 -107.5166 1.3495 -3.9626 1.4671

JOB |

Energies

Energy Value Units
SCF Done: -1111.28070030 Eh
Zero-point correction 0.272450 Eh
Thermal correction to Energy 0.288348 Eh
Thermal correction to Enthalpy 0.289292 Eh
Thermal correction to Gibbs Free Energy 0.228314 Eh
Sum of electronic and zero-point Energies -1111.008251 Eh
Sum of electronic and thermal Energies -1110.992352 Eh
Sum of electronic and thermal Enthalpies -1110.991408 Eh
Sum of electronic and thermal Free Energies -1111.052386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4937 -0.1444 -1.3359 5.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5011 -96.7459 -107.3585 3.5385 -3.5222 2.5690

Report data Creative Commons License
This HTML file Creative Commons License