GENERAL INFO

Title: 000229255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Cl2N2O4
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: -1987.62919665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0996 -1.7798 -0.0554 3.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6407 -157.7771 -159.6336 -7.9446 -0.8668 -0.8384

JOB |

Energies

Energy Value Units
SCF Done: -1987.62912842 Eh
Zero-point correction 0.320907 Eh
Thermal correction to Energy 0.347668 Eh
Thermal correction to Enthalpy 0.348613 Eh
Thermal correction to Gibbs Free Energy 0.259908 Eh
Sum of electronic and zero-point Energies -1987.308222 Eh
Sum of electronic and thermal Energies -1987.281460 Eh
Sum of electronic and thermal Enthalpies -1987.280516 Eh
Sum of electronic and thermal Free Energies -1987.369220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7487 2.2825 0.0688 3.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1660 -153.3842 -159.4499 -11.1610 0.7901 0.5980

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