GENERAL INFO

Title: 000052840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 1 N 1 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: -1131.15224494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7082 0.6575 0.3827 4.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9504 -100.4707 -101.1532 2.8479 2.8646 -4.8135

JOB |

Energies

Energy Value Units
SCF Done: -1131.15218731 Eh
Zero-point correction 0.259947 Eh
Thermal correction to Energy 0.275578 Eh
Thermal correction to Enthalpy 0.276523 Eh
Thermal correction to Gibbs Free Energy 0.216269 Eh
Sum of electronic and zero-point Energies -1130.892241 Eh
Sum of electronic and thermal Energies -1130.876609 Eh
Sum of electronic and thermal Enthalpies -1130.875665 Eh
Sum of electronic and thermal Free Energies -1130.935918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7297 -0.4177 -0.4527 4.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0441 -98.0109 -103.3006 -1.5962 -3.4212 -3.8722

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