GENERAL INFO

Title: 000196944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1439.41922417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5370 1.3287 -1.3470 4.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7374 -143.6594 -147.7880 11.0139 -2.4260 -4.5755

JOB |

Energies

Energy Value Units
SCF Done: -1439.41919489 Eh
Zero-point correction 0.388361 Eh
Thermal correction to Energy 0.410897 Eh
Thermal correction to Enthalpy 0.411841 Eh
Thermal correction to Gibbs Free Energy 0.334082 Eh
Sum of electronic and zero-point Energies -1439.030834 Eh
Sum of electronic and thermal Energies -1439.008298 Eh
Sum of electronic and thermal Enthalpies -1439.007354 Eh
Sum of electronic and thermal Free Energies -1439.085113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6226 1.2590 -1.0963 4.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2812 -140.9051 -148.9883 10.7453 -0.7832 -4.1337

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