GENERAL INFO

Title: 000028056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 2 N 2 O 3
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: -1838.71914824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7802 -3.2239 1.0685 3.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0718 -149.0238 -146.1771 5.8800 6.5663 3.3377

JOB |

Energies

Energy Value Units
SCF Done: -1838.71902897 Eh
Zero-point correction 0.351497 Eh
Thermal correction to Energy 0.375961 Eh
Thermal correction to Enthalpy 0.376905 Eh
Thermal correction to Gibbs Free Energy 0.294087 Eh
Sum of electronic and zero-point Energies -1838.367532 Eh
Sum of electronic and thermal Energies -1838.343068 Eh
Sum of electronic and thermal Enthalpies -1838.342124 Eh
Sum of electronic and thermal Free Energies -1838.424942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7323 -3.0485 -1.5527 3.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9010 -148.2039 -147.3318 -6.9861 4.5208 -3.4677

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