GENERAL INFO

Title: 000200064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1148.17067657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2021 -3.9993 -0.2243 4.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0906 -108.2089 -103.8750 -6.3653 5.3690 3.8883

JOB |

Energies

Energy Value Units
SCF Done: -1148.17064092 Eh
Zero-point correction 0.257570 Eh
Thermal correction to Energy 0.272362 Eh
Thermal correction to Enthalpy 0.273306 Eh
Thermal correction to Gibbs Free Energy 0.213506 Eh
Sum of electronic and zero-point Energies -1147.913071 Eh
Sum of electronic and thermal Energies -1147.898279 Eh
Sum of electronic and thermal Enthalpies -1147.897335 Eh
Sum of electronic and thermal Free Energies -1147.957135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5133 -3.8906 -0.2482 4.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8786 -108.8294 -103.8519 8.0910 4.5669 -4.4668

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