GENERAL INFO

Title: 000041070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 1 N 1 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: -1094.07255701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7923 -3.4580 -1.8013 4.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3945 -107.8953 -100.9121 -4.5925 -0.6938 4.0053

JOB |

Energies

Energy Value Units
SCF Done: -1094.07251780 Eh
Zero-point correction 0.261805 Eh
Thermal correction to Energy 0.276915 Eh
Thermal correction to Enthalpy 0.277859 Eh
Thermal correction to Gibbs Free Energy 0.219435 Eh
Sum of electronic and zero-point Energies -1093.810713 Eh
Sum of electronic and thermal Energies -1093.795603 Eh
Sum of electronic and thermal Enthalpies -1093.794658 Eh
Sum of electronic and thermal Free Energies -1093.853082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2808 3.5063 0.9598 4.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5315 -103.8201 -102.8473 4.2237 -0.9724 5.4131

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