GENERAL INFO

Title: 000277182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11Cl2N5
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: -1884.96535940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1889 3.8319 1.5486 4.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1987 -164.6318 -150.2745 -14.5697 -7.1927 6.6645

JOB |

Energies

Energy Value Units
SCF Done: -1884.96537073 Eh
Zero-point correction 0.252955 Eh
Thermal correction to Energy 0.273069 Eh
Thermal correction to Enthalpy 0.274014 Eh
Thermal correction to Gibbs Free Energy 0.202080 Eh
Sum of electronic and zero-point Energies -1884.712415 Eh
Sum of electronic and thermal Energies -1884.692301 Eh
Sum of electronic and thermal Enthalpies -1884.691357 Eh
Sum of electronic and thermal Free Energies -1884.763291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4773 3.9915 -0.9773 4.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5868 -165.4708 -152.2776 17.2127 -5.8852 -8.3590

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