GENERAL INFO

Title: 000040805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27808
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: -1764.56820418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6762 -0.4291 -1.8731 3.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2544 -148.2050 -150.2451 7.6012 4.3487 -6.1752

JOB |

Energies

Energy Value Units
SCF Done: -1764.56809322 Eh
Zero-point correction 0.360763 Eh
Thermal correction to Energy 0.381766 Eh
Thermal correction to Enthalpy 0.382710 Eh
Thermal correction to Gibbs Free Energy 0.308707 Eh
Sum of electronic and zero-point Energies -1764.207331 Eh
Sum of electronic and thermal Energies -1764.186327 Eh
Sum of electronic and thermal Enthalpies -1764.185383 Eh
Sum of electronic and thermal Free Energies -1764.259387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5435 0.7964 1.9372 3.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0797 -147.7761 -149.5416 -7.7703 -4.9634 -6.0413

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