GENERAL INFO

Title: 000053196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 N 1 O 3
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: -1168.22259478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4873 5.6246 2.7877 7.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3907 -107.3114 -102.6770 16.4479 2.8501 -2.1555

JOB |

Energies

Energy Value Units
SCF Done: -1168.22259410 Eh
Zero-point correction 0.255419 Eh
Thermal correction to Energy 0.273392 Eh
Thermal correction to Enthalpy 0.274336 Eh
Thermal correction to Gibbs Free Energy 0.205040 Eh
Sum of electronic and zero-point Energies -1167.967175 Eh
Sum of electronic and thermal Energies -1167.949203 Eh
Sum of electronic and thermal Enthalpies -1167.948258 Eh
Sum of electronic and thermal Free Energies -1168.017555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0316 -4.8287 -3.4649 7.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3452 -99.5304 -104.1456 -15.5897 -4.2615 -2.0850

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