GENERAL INFO

Title: 000047913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -1132.33237806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4660 -3.6569 -0.9867 4.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9193 -108.9805 -98.5604 -1.6961 2.8275 -2.7385

JOB |

Energies

Energy Value Units
SCF Done: -1132.33231567 Eh
Zero-point correction 0.284562 Eh
Thermal correction to Energy 0.299317 Eh
Thermal correction to Enthalpy 0.300261 Eh
Thermal correction to Gibbs Free Energy 0.243705 Eh
Sum of electronic and zero-point Energies -1132.047754 Eh
Sum of electronic and thermal Energies -1132.032999 Eh
Sum of electronic and thermal Enthalpies -1132.032055 Eh
Sum of electronic and thermal Free Energies -1132.088610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7979 -3.9141 0.7346 4.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7237 -108.4423 -98.0738 2.2869 2.8652 1.2621

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