GENERAL INFO

Title: 000270952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClN2O
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: -1072.10620597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0481 -2.5981 -0.4376 2.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5222 -96.4715 -99.8384 8.0860 -3.1335 3.8847

JOB |

Energies

Energy Value Units
SCF Done: -1072.10621521 Eh
Zero-point correction 0.243630 Eh
Thermal correction to Energy 0.259499 Eh
Thermal correction to Enthalpy 0.260444 Eh
Thermal correction to Gibbs Free Energy 0.198082 Eh
Sum of electronic and zero-point Energies -1071.862585 Eh
Sum of electronic and thermal Energies -1071.846716 Eh
Sum of electronic and thermal Enthalpies -1071.845772 Eh
Sum of electronic and thermal Free Energies -1071.908133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1458 2.5599 0.6084 2.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0447 -96.4823 -99.2939 -10.1594 2.6734 3.6356

Report data Creative Commons License
This HTML file Creative Commons License