GENERAL INFO

Title: 000094820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 Cl 2 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: -1441.69046518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0898 5.8762 -0.7968 6.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9799 -112.0054 -103.9094 0.2655 -0.7590 1.8260

JOB |

Energies

Energy Value Units
SCF Done: -1441.69043810 Eh
Zero-point correction 0.277314 Eh
Thermal correction to Energy 0.295281 Eh
Thermal correction to Enthalpy 0.296225 Eh
Thermal correction to Gibbs Free Energy 0.228139 Eh
Sum of electronic and zero-point Energies -1441.413124 Eh
Sum of electronic and thermal Energies -1441.395157 Eh
Sum of electronic and thermal Enthalpies -1441.394213 Eh
Sum of electronic and thermal Free Energies -1441.462299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7291 5.8993 1.0092 6.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8991 -107.1792 -104.2227 2.5502 -0.3247 -2.4721

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