GENERAL INFO

Title: 000090906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60376
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: -751.338662764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6397 2.1207 1.1516 2.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7699 -61.2927 -57.0687 -3.7854 -2.8998 -0.5101

JOB |

Energies

Energy Value Units
SCF Done: -751.338661977 Eh
Zero-point correction 0.192522 Eh
Thermal correction to Energy 0.203167 Eh
Thermal correction to Enthalpy 0.204111 Eh
Thermal correction to Gibbs Free Energy 0.155933 Eh
Sum of electronic and zero-point Energies -751.146140 Eh
Sum of electronic and thermal Energies -751.135495 Eh
Sum of electronic and thermal Enthalpies -751.134551 Eh
Sum of electronic and thermal Free Energies -751.182729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1835 1.9015 0.3590 2.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0898 -58.6173 -56.7985 -3.6264 -1.0182 1.5986

Report data Creative Commons License
This HTML file Creative Commons License