GENERAL INFO

Title: 000018590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 Cl 2 N 2
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: -1575.20627653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2058 0.2902 -2.3547 3.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9774 -129.1166 -126.6499 -11.6938 2.6087 -5.9546

JOB |

Energies

Energy Value Units
SCF Done: -1575.20621237 Eh
Zero-point correction 0.335590 Eh
Thermal correction to Energy 0.356218 Eh
Thermal correction to Enthalpy 0.357162 Eh
Thermal correction to Gibbs Free Energy 0.278963 Eh
Sum of electronic and zero-point Energies -1574.870622 Eh
Sum of electronic and thermal Energies -1574.849995 Eh
Sum of electronic and thermal Enthalpies -1574.849051 Eh
Sum of electronic and thermal Free Energies -1574.927249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8281 -2.5667 -0.7532 3.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0532 -129.0785 -120.4551 -2.2579 9.0174 2.4912

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