GENERAL INFO

Title: 000100206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 Cl 1 N 1 O 3
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: -1478.69190563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5343 -0.7361 -2.9511 4.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4334 -143.7691 -149.8657 1.6676 -4.4314 3.7347

JOB |

Energies

Energy Value Units
SCF Done: -1478.69183549 Eh
Zero-point correction 0.412689 Eh
Thermal correction to Energy 0.439083 Eh
Thermal correction to Enthalpy 0.440028 Eh
Thermal correction to Gibbs Free Energy 0.353220 Eh
Sum of electronic and zero-point Energies -1478.279147 Eh
Sum of electronic and thermal Energies -1478.252752 Eh
Sum of electronic and thermal Enthalpies -1478.251808 Eh
Sum of electronic and thermal Free Energies -1478.338615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3973 -0.5000 3.1536 4.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1110 -147.2541 -146.4872 -2.8221 4.5637 4.4922

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