GENERAL INFO

Title: 000029895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 2 O 2
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: -1106.76221017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8769 -3.1387 -0.4009 3.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8197 -105.8000 -93.5520 -18.4544 -2.7748 -0.5223

JOB |

Energies

Energy Value Units
SCF Done: -1106.76217524 Eh
Zero-point correction 0.196743 Eh
Thermal correction to Energy 0.210885 Eh
Thermal correction to Enthalpy 0.211829 Eh
Thermal correction to Gibbs Free Energy 0.154651 Eh
Sum of electronic and zero-point Energies -1106.565432 Eh
Sum of electronic and thermal Energies -1106.551290 Eh
Sum of electronic and thermal Enthalpies -1106.550346 Eh
Sum of electronic and thermal Free Energies -1106.607524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2010 -3.2701 -0.2270 3.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0034 -99.2696 -93.2900 -20.7656 -1.2410 2.2754

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