GENERAL INFO

Title: 000185391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1340.83698396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1606 6.0429 0.7059 6.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3441 -149.0107 -125.1869 -7.7986 9.0312 0.1763

JOB |

Energies

Energy Value Units
SCF Done: -1340.83696692 Eh
Zero-point correction 0.329445 Eh
Thermal correction to Energy 0.349391 Eh
Thermal correction to Enthalpy 0.350335 Eh
Thermal correction to Gibbs Free Energy 0.278712 Eh
Sum of electronic and zero-point Energies -1340.507522 Eh
Sum of electronic and thermal Energies -1340.487576 Eh
Sum of electronic and thermal Enthalpies -1340.486632 Eh
Sum of electronic and thermal Free Energies -1340.558255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8889 5.4732 0.2528 6.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7104 -149.5188 -125.3907 4.9196 8.2561 -6.4405

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