GENERAL INFO

Title: 000131954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 Cl 1 N 2 O 4
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: -1569.93957016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1516 1.6203 0.4703 4.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8360 -144.0628 -152.6493 -9.0517 14.0968 -7.4898

JOB |

Energies

Energy Value Units
SCF Done: -1569.93945759 Eh
Zero-point correction 0.405945 Eh
Thermal correction to Energy 0.431944 Eh
Thermal correction to Enthalpy 0.432888 Eh
Thermal correction to Gibbs Free Energy 0.346198 Eh
Sum of electronic and zero-point Energies -1569.533513 Eh
Sum of electronic and thermal Energies -1569.507513 Eh
Sum of electronic and thermal Enthalpies -1569.506569 Eh
Sum of electronic and thermal Free Energies -1569.593260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3005 0.7555 -1.0099 4.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2644 -144.0386 -156.4516 17.0601 9.0648 1.0816

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