GENERAL INFO

Title: 000265059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClN2O
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: -1032.85266752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1304 1.6755 0.4413 1.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0990 -87.8183 -93.0985 -6.1248 3.2361 4.0099

JOB |

Energies

Energy Value Units
SCF Done: -1032.85266129 Eh
Zero-point correction 0.215757 Eh
Thermal correction to Energy 0.229454 Eh
Thermal correction to Enthalpy 0.230398 Eh
Thermal correction to Gibbs Free Energy 0.172787 Eh
Sum of electronic and zero-point Energies -1032.636904 Eh
Sum of electronic and thermal Energies -1032.623208 Eh
Sum of electronic and thermal Enthalpies -1032.622264 Eh
Sum of electronic and thermal Free Energies -1032.679875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2483 -1.6321 -0.5419 1.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2980 -87.6646 -92.5979 7.6149 -2.8475 4.0465

Report data Creative Commons License
This HTML file Creative Commons License