GENERAL INFO

Title: 000266524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165838
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: -1871.52032278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3910 3.9720 -0.9347 4.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3523 -169.1211 -156.8251 -12.6183 1.7334 -2.0785

JOB |

Energies

Energy Value Units
SCF Done: -1871.52033543 Eh
Zero-point correction 0.324236 Eh
Thermal correction to Energy 0.347283 Eh
Thermal correction to Enthalpy 0.348227 Eh
Thermal correction to Gibbs Free Energy 0.266770 Eh
Sum of electronic and zero-point Energies -1871.196099 Eh
Sum of electronic and thermal Energies -1871.173053 Eh
Sum of electronic and thermal Enthalpies -1871.172108 Eh
Sum of electronic and thermal Free Energies -1871.253566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3938 -3.9466 -1.0318 4.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4678 -168.8346 -156.7293 -15.8981 -2.7902 1.7796

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