GENERAL INFO

Title: 000257672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16ClNO
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: -941.896177961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1378 0.6251 -1.2298 1.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4772 -84.2543 -83.9920 -5.5058 4.9818 5.2618

JOB |

Energies

Energy Value Units
SCF Done: -941.896107785 Eh
Zero-point correction 0.240549 Eh
Thermal correction to Energy 0.253405 Eh
Thermal correction to Enthalpy 0.254349 Eh
Thermal correction to Gibbs Free Energy 0.197580 Eh
Sum of electronic and zero-point Energies -941.655558 Eh
Sum of electronic and thermal Energies -941.642703 Eh
Sum of electronic and thermal Enthalpies -941.641759 Eh
Sum of electronic and thermal Free Energies -941.698527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0376 -0.9999 -0.9596 1.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2612 -86.7172 -80.2365 -8.3402 -3.8763 -3.2326

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