GENERAL INFO

Title: 000164997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1747.29162387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0024 -1.5579 0.3957 3.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0038 -137.0137 -145.6770 -1.0597 3.5748 -0.7217

JOB |

Energies

Energy Value Units
SCF Done: -1747.29152157 Eh
Zero-point correction 0.344721 Eh
Thermal correction to Energy 0.366847 Eh
Thermal correction to Enthalpy 0.367791 Eh
Thermal correction to Gibbs Free Energy 0.290119 Eh
Sum of electronic and zero-point Energies -1746.946801 Eh
Sum of electronic and thermal Energies -1746.924675 Eh
Sum of electronic and thermal Enthalpies -1746.923731 Eh
Sum of electronic and thermal Free Energies -1747.001403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8933 1.6889 0.6139 3.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2161 -136.1814 -146.5461 -0.5590 -3.5357 -0.0287

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