GENERAL INFO

Title: 000032710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 Cl 3 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: -2276.55465735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1454 2.5878 2.2617 7.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0285 -174.6551 -164.1244 8.1754 -7.5883 3.1041

JOB |

Energies

Energy Value Units
SCF Done: -2276.55459819 Eh
Zero-point correction 0.382906 Eh
Thermal correction to Energy 0.410919 Eh
Thermal correction to Enthalpy 0.411863 Eh
Thermal correction to Gibbs Free Energy 0.317367 Eh
Sum of electronic and zero-point Energies -2276.171692 Eh
Sum of electronic and thermal Energies -2276.143679 Eh
Sum of electronic and thermal Enthalpies -2276.142735 Eh
Sum of electronic and thermal Free Energies -2276.237231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7003 -0.3716 -2.1338 7.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0741 -184.1675 -163.7228 -12.6606 -3.9175 -6.7746

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