GENERAL INFO

Title: 000066906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 Cl 1 N 2
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: -883.913068849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3388 -1.3157 -0.5986 2.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3064 -72.0320 -78.3429 6.5571 5.9190 -0.6796

JOB |

Energies

Energy Value Units
SCF Done: -883.912981077 Eh
Zero-point correction 0.245481 Eh
Thermal correction to Energy 0.257936 Eh
Thermal correction to Enthalpy 0.258880 Eh
Thermal correction to Gibbs Free Energy 0.205355 Eh
Sum of electronic and zero-point Energies -883.667501 Eh
Sum of electronic and thermal Energies -883.655046 Eh
Sum of electronic and thermal Enthalpies -883.654101 Eh
Sum of electronic and thermal Free Energies -883.707626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3769 1.3041 0.4575 2.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5381 -71.7123 -77.9616 -5.8288 -4.9315 -0.7735

Report data Creative Commons License
This HTML file Creative Commons License