GENERAL INFO

Title: 000228941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Cl2N4O
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: -1871.50679573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2350 4.0206 -1.2031 5.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5961 -165.0820 -155.9324 -7.6124 3.1768 1.6428

JOB |

Energies

Energy Value Units
SCF Done: -1871.50679160 Eh
Zero-point correction 0.323789 Eh
Thermal correction to Energy 0.347028 Eh
Thermal correction to Enthalpy 0.347972 Eh
Thermal correction to Gibbs Free Energy 0.265562 Eh
Sum of electronic and zero-point Energies -1871.183003 Eh
Sum of electronic and thermal Energies -1871.159763 Eh
Sum of electronic and thermal Enthalpies -1871.158819 Eh
Sum of electronic and thermal Free Energies -1871.241229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2128 -4.0305 1.2292 5.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7711 -164.8062 -155.9987 10.8288 -4.4038 1.6880

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