GENERAL INFO

Title: 000051593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 Cl 2 N 2 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: -1764.56864351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9154 0.1167 -1.2836 4.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6442 -153.9108 -147.8640 6.5344 0.3361 -6.4281

JOB |

Energies

Energy Value Units
SCF Done: -1764.56861916 Eh
Zero-point correction 0.360704 Eh
Thermal correction to Energy 0.381730 Eh
Thermal correction to Enthalpy 0.382674 Eh
Thermal correction to Gibbs Free Energy 0.308402 Eh
Sum of electronic and zero-point Energies -1764.207915 Eh
Sum of electronic and thermal Energies -1764.186889 Eh
Sum of electronic and thermal Enthalpies -1764.185945 Eh
Sum of electronic and thermal Free Energies -1764.260217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8754 0.4269 1.3376 4.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8368 -152.7745 -147.5084 -7.6133 -1.0989 -6.3329

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