GENERAL INFO

Title: 000244905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26Cl2N2
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: -1729.84816634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8836 -1.5046 -0.8108 1.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2121 -159.1333 -148.8554 4.5582 1.7891 -3.3840

JOB |

Energies

Energy Value Units
SCF Done: -1729.84808204 Eh
Zero-point correction 0.405762 Eh
Thermal correction to Energy 0.429008 Eh
Thermal correction to Enthalpy 0.429952 Eh
Thermal correction to Gibbs Free Energy 0.349308 Eh
Sum of electronic and zero-point Energies -1729.442320 Eh
Sum of electronic and thermal Energies -1729.419074 Eh
Sum of electronic and thermal Enthalpies -1729.418130 Eh
Sum of electronic and thermal Free Energies -1729.498774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9414 -1.6338 0.3802 1.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8664 -160.2878 -147.8384 -5.4141 0.6281 0.1055

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