GENERAL INFO

Title: 000045791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1211.07367664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6937 -4.5911 -1.0075 4.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6261 -59.6071 -60.9897 2.7502 -0.9871 -0.6276

JOB |

Energies

Energy Value Units
SCF Done: -1211.07363108 Eh
Zero-point correction 0.198875 Eh
Thermal correction to Energy 0.210614 Eh
Thermal correction to Enthalpy 0.211558 Eh
Thermal correction to Gibbs Free Energy 0.159750 Eh
Sum of electronic and zero-point Energies -1210.874756 Eh
Sum of electronic and thermal Energies -1210.863017 Eh
Sum of electronic and thermal Enthalpies -1210.862073 Eh
Sum of electronic and thermal Free Energies -1210.913882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5771 5.9177 0.5863 5.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9381 -56.8573 -60.6994 -2.4082 0.9887 -0.6128

Report data Creative Commons License
This HTML file Creative Commons License