GENERAL INFO

Title: 000043994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1147.15503802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1632 -4.1327 -0.2357 5.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2562 -94.5431 -101.7542 -7.0320 6.2189 4.2713

JOB |

Energies

Energy Value Units
SCF Done: -1147.15507076 Eh
Zero-point correction 0.243664 Eh
Thermal correction to Energy 0.261731 Eh
Thermal correction to Enthalpy 0.262675 Eh
Thermal correction to Gibbs Free Energy 0.196558 Eh
Sum of electronic and zero-point Energies -1146.911406 Eh
Sum of electronic and thermal Energies -1146.893340 Eh
Sum of electronic and thermal Enthalpies -1146.892396 Eh
Sum of electronic and thermal Free Energies -1146.958512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3950 3.5194 1.6623 5.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6190 -90.4886 -104.8058 -3.3902 -7.3010 0.2416

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