GENERAL INFO

Title: 000105779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 Cl 1 N 1 O 1
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: -981.123062023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4891 -0.0829 0.7717 4.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2593 -85.9032 -89.5218 0.2585 -0.5125 2.6050

JOB |

Energies

Energy Value Units
SCF Done: -981.123029211 Eh
Zero-point correction 0.263775 Eh
Thermal correction to Energy 0.278826 Eh
Thermal correction to Enthalpy 0.279770 Eh
Thermal correction to Gibbs Free Energy 0.222547 Eh
Sum of electronic and zero-point Energies -980.859254 Eh
Sum of electronic and thermal Energies -980.844203 Eh
Sum of electronic and thermal Enthalpies -980.843259 Eh
Sum of electronic and thermal Free Energies -980.900482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3303 0.9036 1.0900 4.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8951 -86.5331 -89.4922 -2.1455 0.0737 -2.8812

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