GENERAL INFO

Title: 000244074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18ClNO
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: -943.085303885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4562 -1.1991 -1.5203 2.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9475 -79.1152 -90.3560 0.2185 -3.2859 1.7621

JOB |

Energies

Energy Value Units
SCF Done: -943.085299005 Eh
Zero-point correction 0.258588 Eh
Thermal correction to Energy 0.274138 Eh
Thermal correction to Enthalpy 0.275083 Eh
Thermal correction to Gibbs Free Energy 0.211574 Eh
Sum of electronic and zero-point Energies -942.826711 Eh
Sum of electronic and thermal Energies -942.811161 Eh
Sum of electronic and thermal Enthalpies -942.810216 Eh
Sum of electronic and thermal Free Energies -942.873725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3962 0.4536 -1.9275 2.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4248 -81.6766 -88.7434 1.6719 2.5584 -5.8702

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