GENERAL INFO

Title: 000254907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22Cl2N2O3
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: -1914.86115778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1502 -0.1035 1.6234 1.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4490 -156.6353 -166.6982 10.1225 -25.0471 -6.7958

JOB |

Energies

Energy Value Units
SCF Done: -1914.86109723 Eh
Zero-point correction 0.365474 Eh
Thermal correction to Energy 0.391548 Eh
Thermal correction to Enthalpy 0.392492 Eh
Thermal correction to Gibbs Free Energy 0.302046 Eh
Sum of electronic and zero-point Energies -1914.495623 Eh
Sum of electronic and thermal Energies -1914.469550 Eh
Sum of electronic and thermal Enthalpies -1914.468605 Eh
Sum of electronic and thermal Free Energies -1914.559051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0804 -0.1714 -1.6223 1.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3065 -159.4720 -161.5598 -4.5388 27.0419 -7.2436

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