GENERAL INFO

Title: 000288003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14ClN
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: -789.379815167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4012 1.3664 -0.5216 2.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7277 -67.4250 -61.0061 -6.3005 0.3350 -2.6373

JOB |

Energies

Energy Value Units
SCF Done: -789.379787759 Eh
Zero-point correction 0.196774 Eh
Thermal correction to Energy 0.208721 Eh
Thermal correction to Enthalpy 0.209666 Eh
Thermal correction to Gibbs Free Energy 0.157973 Eh
Sum of electronic and zero-point Energies -789.183014 Eh
Sum of electronic and thermal Energies -789.171066 Eh
Sum of electronic and thermal Enthalpies -789.170122 Eh
Sum of electronic and thermal Free Energies -789.221815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8278 0.7189 0.4961 2.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8507 -63.7706 -60.3837 3.3039 -1.3090 2.6857

Report data Creative Commons License
This HTML file Creative Commons License