GENERAL INFO

Title: 000284805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26Cl2N4O2
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: -1913.35263310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.9378 0.0011 1.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4059 -153.9911 -178.1828 0.0008 -7.5033 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -1913.35262458 Eh
Zero-point correction 0.408376 Eh
Thermal correction to Energy 0.436076 Eh
Thermal correction to Enthalpy 0.437020 Eh
Thermal correction to Gibbs Free Energy 0.346061 Eh
Sum of electronic and zero-point Energies -1912.944248 Eh
Sum of electronic and thermal Energies -1912.916549 Eh
Sum of electronic and thermal Enthalpies -1912.915605 Eh
Sum of electronic and thermal Free Energies -1913.006563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0028 1.9379 1.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5991 -177.9895 -154.4168 -8.3727 -0.0101 -0.0278

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