GENERAL INFO

Title: 000037745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25328
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: -1439.42816952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1270 -1.2611 -2.7403 5.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3790 -137.8221 -140.9556 -3.5257 0.5569 -1.6148

JOB |

Energies

Energy Value Units
SCF Done: -1439.42802665 Eh
Zero-point correction 0.388924 Eh
Thermal correction to Energy 0.411399 Eh
Thermal correction to Enthalpy 0.412343 Eh
Thermal correction to Gibbs Free Energy 0.334406 Eh
Sum of electronic and zero-point Energies -1439.039103 Eh
Sum of electronic and thermal Energies -1439.016627 Eh
Sum of electronic and thermal Enthalpies -1439.015683 Eh
Sum of electronic and thermal Free Energies -1439.093620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2410 1.3071 -2.5377 5.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3147 -137.6585 -140.4619 -1.8681 -1.4422 1.7563

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