GENERAL INFO

Title: 000264220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163250
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: -827.451048570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3861 -6.2835 -0.2913 6.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1618 -78.4687 -67.2466 1.1453 -1.3332 -0.5352

JOB |

Energies

Energy Value Units
SCF Done: -827.451052416 Eh
Zero-point correction 0.202979 Eh
Thermal correction to Energy 0.215501 Eh
Thermal correction to Enthalpy 0.216445 Eh
Thermal correction to Gibbs Free Energy 0.162891 Eh
Sum of electronic and zero-point Energies -827.248074 Eh
Sum of electronic and thermal Energies -827.235552 Eh
Sum of electronic and thermal Enthalpies -827.234608 Eh
Sum of electronic and thermal Free Energies -827.288161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1389 -6.1770 0.5123 6.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5963 -78.0318 -67.2695 0.7239 -1.2907 1.2258

Report data Creative Commons License
This HTML file Creative Commons License