GENERAL INFO

Title: 000158091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97237
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: -1106.73821819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9824 -1.6860 0.2285 4.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6961 -85.0731 -97.0416 14.7258 -1.3250 -2.0111

JOB |

Energies

Energy Value Units
SCF Done: -1106.73819144 Eh
Zero-point correction 0.194298 Eh
Thermal correction to Energy 0.209037 Eh
Thermal correction to Enthalpy 0.209982 Eh
Thermal correction to Gibbs Free Energy 0.150420 Eh
Sum of electronic and zero-point Energies -1106.543893 Eh
Sum of electronic and thermal Energies -1106.529154 Eh
Sum of electronic and thermal Enthalpies -1106.528210 Eh
Sum of electronic and thermal Free Energies -1106.587771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1186 1.3378 0.0488 4.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5154 -81.5446 -97.3528 12.2984 -0.3434 0.1055

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