GENERAL INFO

Title: 000109150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 N 1 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: -1057.21352119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0452 1.4252 1.7979 2.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8318 -88.0954 -97.9727 1.2096 6.5205 2.4531

JOB |

Energies

Energy Value Units
SCF Done: -1057.21352875 Eh
Zero-point correction 0.275939 Eh
Thermal correction to Energy 0.291881 Eh
Thermal correction to Enthalpy 0.292825 Eh
Thermal correction to Gibbs Free Energy 0.231123 Eh
Sum of electronic and zero-point Energies -1056.937589 Eh
Sum of electronic and thermal Energies -1056.921648 Eh
Sum of electronic and thermal Enthalpies -1056.920704 Eh
Sum of electronic and thermal Free Energies -1056.982406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1253 -1.2885 1.8941 2.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0180 -89.1532 -96.6959 2.3667 -5.6521 -2.3494

Report data Creative Commons License
This HTML file Creative Commons License