GENERAL INFO

Title: 000232929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl2NO
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: -1706.87445489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7631 1.4511 0.2915 4.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9232 -131.8833 -138.9769 17.5261 6.6362 4.1206

JOB |

Energies

Energy Value Units
SCF Done: -1706.87446765 Eh
Zero-point correction 0.293026 Eh
Thermal correction to Energy 0.314297 Eh
Thermal correction to Enthalpy 0.315242 Eh
Thermal correction to Gibbs Free Energy 0.240796 Eh
Sum of electronic and zero-point Energies -1706.581442 Eh
Sum of electronic and thermal Energies -1706.560170 Eh
Sum of electronic and thermal Enthalpies -1706.559226 Eh
Sum of electronic and thermal Free Energies -1706.633672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6609 1.7140 0.1149 4.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1150 -128.3460 -140.6923 -17.6937 0.7512 -1.6442

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