GENERAL INFO

Title: 000030176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 Cl 1 N 1 O 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: -939.720206654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9526 -0.7969 -2.2642 2.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4907 -77.7696 -74.3288 -10.1968 4.8572 -1.6324

JOB |

Energies

Energy Value Units
SCF Done: -939.720238754 Eh
Zero-point correction 0.207447 Eh
Thermal correction to Energy 0.221087 Eh
Thermal correction to Enthalpy 0.222031 Eh
Thermal correction to Gibbs Free Energy 0.164815 Eh
Sum of electronic and zero-point Energies -939.512792 Eh
Sum of electronic and thermal Energies -939.499152 Eh
Sum of electronic and thermal Enthalpies -939.498208 Eh
Sum of electronic and thermal Free Energies -939.555423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0515 0.8115 2.2149 2.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6702 -75.6653 -73.5110 11.2040 -3.9746 -3.1967

Report data Creative Commons License
This HTML file Creative Commons License