GENERAL INFO

Title: 000270236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClN2O2
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: -1033.06245325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6610 1.3040 0.1719 1.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5338 -89.5292 -82.8329 3.9116 6.6988 1.5500

JOB |

Energies

Energy Value Units
SCF Done: -1033.06237618 Eh
Zero-point correction 0.233125 Eh
Thermal correction to Energy 0.247046 Eh
Thermal correction to Enthalpy 0.247990 Eh
Thermal correction to Gibbs Free Energy 0.189933 Eh
Sum of electronic and zero-point Energies -1032.829251 Eh
Sum of electronic and thermal Energies -1032.815330 Eh
Sum of electronic and thermal Enthalpies -1032.814386 Eh
Sum of electronic and thermal Free Energies -1032.872443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7206 -1.2632 -0.2281 1.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5498 -87.7204 -84.4786 6.0318 -5.0001 -3.4843

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