GENERAL INFO

Title: 000237144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19Cl2NO
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: -1708.05427683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1759 3.4152 3.6229 6.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8891 -128.3079 -138.3296 -6.1571 -6.1604 4.7340

JOB |

Energies

Energy Value Units
SCF Done: -1708.05434209 Eh
Zero-point correction 0.318457 Eh
Thermal correction to Energy 0.339170 Eh
Thermal correction to Enthalpy 0.340114 Eh
Thermal correction to Gibbs Free Energy 0.265006 Eh
Sum of electronic and zero-point Energies -1707.735885 Eh
Sum of electronic and thermal Energies -1707.715172 Eh
Sum of electronic and thermal Enthalpies -1707.714228 Eh
Sum of electronic and thermal Free Energies -1707.789336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2522 -2.4354 -2.9512 6.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6185 -125.3644 -137.7732 -1.4019 1.5944 5.6990

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