GENERAL INFO

Title: 000097941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62317
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: -1094.05873756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6378 -4.0274 2.7914 5.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4512 -109.6089 -97.3566 -13.8319 9.9354 6.0588

JOB |

Energies

Energy Value Units
SCF Done: -1094.05872687 Eh
Zero-point correction 0.257691 Eh
Thermal correction to Energy 0.274895 Eh
Thermal correction to Enthalpy 0.275839 Eh
Thermal correction to Gibbs Free Energy 0.210092 Eh
Sum of electronic and zero-point Energies -1093.801035 Eh
Sum of electronic and thermal Energies -1093.783832 Eh
Sum of electronic and thermal Enthalpies -1093.782888 Eh
Sum of electronic and thermal Free Energies -1093.848635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2769 4.4498 2.2956 5.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3103 -115.2933 -95.1573 -18.8489 -5.9559 -4.5041

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