GENERAL INFO

Title: 000298341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15ClN2O3
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: -1146.29172459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7754 -0.1584 -0.0527 1.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2837 -103.4228 -95.1792 9.6829 -2.8494 1.4159

JOB |

Energies

Energy Value Units
SCF Done: -1146.29165957 Eh
Zero-point correction 0.242122 Eh
Thermal correction to Energy 0.258076 Eh
Thermal correction to Enthalpy 0.259020 Eh
Thermal correction to Gibbs Free Energy 0.196178 Eh
Sum of electronic and zero-point Energies -1146.049537 Eh
Sum of electronic and thermal Energies -1146.033584 Eh
Sum of electronic and thermal Enthalpies -1146.032640 Eh
Sum of electronic and thermal Free Energies -1146.095481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7318 0.4197 -0.0676 1.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0582 -100.3262 -95.0726 11.8608 2.4068 -0.6627

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