GENERAL INFO

Title: 000032745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 Cl 1 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: -751.318373492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2422 -2.7823 -0.5506 2.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7427 -60.4976 -59.3412 0.3545 -0.4458 -0.5474

JOB |

Energies

Energy Value Units
SCF Done: -751.318385372 Eh
Zero-point correction 0.191286 Eh
Thermal correction to Energy 0.202049 Eh
Thermal correction to Enthalpy 0.202993 Eh
Thermal correction to Gibbs Free Energy 0.155948 Eh
Sum of electronic and zero-point Energies -751.127100 Eh
Sum of electronic and thermal Energies -751.116336 Eh
Sum of electronic and thermal Enthalpies -751.115392 Eh
Sum of electronic and thermal Free Energies -751.162438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3913 -2.7085 0.7822 2.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8046 -59.0993 -59.5356 -0.4962 -0.5362 0.7307

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