GENERAL INFO

Title: 000261269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14ClN
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: -827.391870218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6244 -0.8727 -0.3358 2.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5590 -71.1549 -65.7525 6.7968 -0.8025 0.4230

JOB |

Energies

Energy Value Units
SCF Done: -827.391915219 Eh
Zero-point correction 0.202298 Eh
Thermal correction to Energy 0.214718 Eh
Thermal correction to Enthalpy 0.215662 Eh
Thermal correction to Gibbs Free Energy 0.161819 Eh
Sum of electronic and zero-point Energies -827.189618 Eh
Sum of electronic and thermal Energies -827.177197 Eh
Sum of electronic and thermal Enthalpies -827.176253 Eh
Sum of electronic and thermal Free Energies -827.230096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7641 0.2704 -0.2278 2.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5106 -68.5966 -65.8495 3.8985 1.4860 -0.3779

Report data Creative Commons License
This HTML file Creative Commons License