GENERAL INFO

Title: 000116235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -1289.22455111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7188 -0.8610 -0.6812 2.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1606 -102.2613 -82.3699 -4.0365 1.2293 1.3431

JOB |

Energies

Energy Value Units
SCF Done: -1289.22447372 Eh
Zero-point correction 0.239676 Eh
Thermal correction to Energy 0.254426 Eh
Thermal correction to Enthalpy 0.255371 Eh
Thermal correction to Gibbs Free Energy 0.193978 Eh
Sum of electronic and zero-point Energies -1288.984798 Eh
Sum of electronic and thermal Energies -1288.970047 Eh
Sum of electronic and thermal Enthalpies -1288.969103 Eh
Sum of electronic and thermal Free Energies -1289.030495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4085 2.8653 -0.4685 2.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1420 -86.6358 -82.0877 -2.5701 0.0944 0.0250

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