GENERAL INFO

Title: 000055746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 Cl 1 N 2 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: -1495.85560904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8023 -2.3235 -2.4974 5.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7723 -151.7427 -149.1170 -4.5133 -8.5265 3.9951

JOB |

Energies

Energy Value Units
SCF Done: -1495.85557838 Eh
Zero-point correction 0.425406 Eh
Thermal correction to Energy 0.449415 Eh
Thermal correction to Enthalpy 0.450359 Eh
Thermal correction to Gibbs Free Energy 0.369379 Eh
Sum of electronic and zero-point Energies -1495.430173 Eh
Sum of electronic and thermal Energies -1495.406163 Eh
Sum of electronic and thermal Enthalpies -1495.405219 Eh
Sum of electronic and thermal Free Energies -1495.486200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5578 2.6457 2.5358 5.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1378 -149.8992 -149.6356 6.9766 5.7823 4.6929

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