GENERAL INFO

Title: 000293839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24ClN3O4
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: -1585.84327888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0029 0.4250 -2.5341 7.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2439 -147.3194 -157.8229 19.8289 5.4023 -4.0841

JOB |

Energies

Energy Value Units
SCF Done: -1585.84317372 Eh
Zero-point correction 0.397318 Eh
Thermal correction to Energy 0.421864 Eh
Thermal correction to Enthalpy 0.422808 Eh
Thermal correction to Gibbs Free Energy 0.338919 Eh
Sum of electronic and zero-point Energies -1585.445856 Eh
Sum of electronic and thermal Energies -1585.421310 Eh
Sum of electronic and thermal Enthalpies -1585.420365 Eh
Sum of electronic and thermal Free Energies -1585.504255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8600 1.0057 2.7519 7.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4745 -153.7212 -157.7367 -28.0399 1.3713 4.2456

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