GENERAL INFO

Title: 000042356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31950
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: -1764.56734756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8124 4.1144 -1.8978 5.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6967 -140.7966 -148.4943 -9.6079 -1.8434 1.1866

JOB |

Energies

Energy Value Units
SCF Done: -1764.56735521 Eh
Zero-point correction 0.361009 Eh
Thermal correction to Energy 0.381063 Eh
Thermal correction to Enthalpy 0.382007 Eh
Thermal correction to Gibbs Free Energy 0.311324 Eh
Sum of electronic and zero-point Energies -1764.206346 Eh
Sum of electronic and thermal Energies -1764.186292 Eh
Sum of electronic and thermal Enthalpies -1764.185348 Eh
Sum of electronic and thermal Free Energies -1764.256031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9021 -4.0653 1.8201 5.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2221 -139.8322 -148.5097 6.9782 2.8390 1.2514

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