GENERAL INFO

Title: 000043170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 Cl 2 N 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: -1688.13735275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -0.9945 -0.0266 0.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.8361 -138.2817 -133.4190 -0.2135 7.8206 -0.1300

JOB |

Energies

Energy Value Units
SCF Done: -1688.13735809 Eh
Zero-point correction 0.416894 Eh
Thermal correction to Energy 0.439036 Eh
Thermal correction to Enthalpy 0.439980 Eh
Thermal correction to Gibbs Free Energy 0.361258 Eh
Sum of electronic and zero-point Energies -1687.720464 Eh
Sum of electronic and thermal Energies -1687.698322 Eh
Sum of electronic and thermal Enthalpies -1687.697378 Eh
Sum of electronic and thermal Free Energies -1687.776100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.9949 0.0013 0.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9573 -138.0098 -133.2946 0.0032 -7.2165 -0.0072

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