GENERAL INFO

Title: 000053124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 N 2 O 1
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: -1111.30870647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6897 -2.8762 -3.4174 5.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4937 -99.7192 -102.7593 -0.7268 -1.7649 3.4205

JOB |

Energies

Energy Value Units
SCF Done: -1111.30870317 Eh
Zero-point correction 0.269806 Eh
Thermal correction to Energy 0.287053 Eh
Thermal correction to Enthalpy 0.287997 Eh
Thermal correction to Gibbs Free Energy 0.221885 Eh
Sum of electronic and zero-point Energies -1111.038898 Eh
Sum of electronic and thermal Energies -1111.021651 Eh
Sum of electronic and thermal Enthalpies -1111.020706 Eh
Sum of electronic and thermal Free Energies -1111.086818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8415 -2.8371 -3.3259 5.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0457 -99.6157 -102.8548 -1.7142 -2.8333 3.4455

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