GENERAL INFO

Title: 000299597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN2O
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: -1070.89187970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2858 4.8613 1.3640 5.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4730 -90.7719 -102.0037 -6.0610 -9.7229 0.1724

JOB |

Energies

Energy Value Units
SCF Done: -1070.89185957 Eh
Zero-point correction 0.223766 Eh
Thermal correction to Energy 0.237538 Eh
Thermal correction to Enthalpy 0.238482 Eh
Thermal correction to Gibbs Free Energy 0.180967 Eh
Sum of electronic and zero-point Energies -1070.668094 Eh
Sum of electronic and thermal Energies -1070.654322 Eh
Sum of electronic and thermal Enthalpies -1070.653378 Eh
Sum of electronic and thermal Free Energies -1070.710893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0988 5.0378 -0.9649 5.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7754 -90.2330 -100.6353 5.2216 -10.0294 -0.2130

Report data Creative Commons License
This HTML file Creative Commons License