GENERAL INFO

Title: 000045077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 2 N 1
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: -1248.74751416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9614 2.5498 0.2848 2.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9955 -82.9272 -72.6515 -6.2426 -0.8688 -0.3494

JOB |

Energies

Energy Value Units
SCF Done: -1248.74745555 Eh
Zero-point correction 0.189105 Eh
Thermal correction to Energy 0.201853 Eh
Thermal correction to Enthalpy 0.202797 Eh
Thermal correction to Gibbs Free Energy 0.146667 Eh
Sum of electronic and zero-point Energies -1248.558350 Eh
Sum of electronic and thermal Energies -1248.545603 Eh
Sum of electronic and thermal Enthalpies -1248.544658 Eh
Sum of electronic and thermal Free Energies -1248.600789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4004 2.7098 0.0404 2.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0615 -78.6063 -72.6757 -4.4338 -0.0862 0.7749

Report data Creative Commons License
This HTML file Creative Commons License