GENERAL INFO

Title: 000189375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 Cl 1 N 5
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: -1433.96381571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3289 4.5833 -1.8985 5.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3930 -167.8911 -146.8782 -11.8748 5.0220 3.3987

JOB |

Energies

Energy Value Units
SCF Done: -1433.96382409 Eh
Zero-point correction 0.416491 Eh
Thermal correction to Energy 0.441802 Eh
Thermal correction to Enthalpy 0.442746 Eh
Thermal correction to Gibbs Free Energy 0.357752 Eh
Sum of electronic and zero-point Energies -1433.547333 Eh
Sum of electronic and thermal Energies -1433.522022 Eh
Sum of electronic and thermal Enthalpies -1433.521078 Eh
Sum of electronic and thermal Free Energies -1433.606072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4530 -4.6481 -1.5536 5.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1626 -165.6943 -146.5014 -12.5929 -4.2785 -1.4169

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