GENERAL INFO

Title: 000158071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 Cl 1 N 1 O 3
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: -1246.74621720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9476 -1.1249 -2.4465 3.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0611 -112.6501 -122.6738 3.0064 -4.7731 0.7709

JOB |

Energies

Energy Value Units
SCF Done: -1246.74618215 Eh
Zero-point correction 0.310897 Eh
Thermal correction to Energy 0.330915 Eh
Thermal correction to Enthalpy 0.331859 Eh
Thermal correction to Gibbs Free Energy 0.262043 Eh
Sum of electronic and zero-point Energies -1246.435285 Eh
Sum of electronic and thermal Energies -1246.415267 Eh
Sum of electronic and thermal Enthalpies -1246.414323 Eh
Sum of electronic and thermal Free Energies -1246.484139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9749 0.5942 2.6060 3.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1837 -117.7898 -119.0687 -4.1363 -0.9748 -5.7979

Report data Creative Commons License
This HTML file Creative Commons License