GENERAL INFO

Title: 000100182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 2 N 6
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: -1826.06081605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3666 1.2097 -0.7639 1.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7863 -121.0143 -144.6967 5.9053 -1.3604 9.1415

JOB |

Energies

Energy Value Units
SCF Done: -1826.06078218 Eh
Zero-point correction 0.252160 Eh
Thermal correction to Energy 0.271979 Eh
Thermal correction to Enthalpy 0.272923 Eh
Thermal correction to Gibbs Free Energy 0.200039 Eh
Sum of electronic and zero-point Energies -1825.808622 Eh
Sum of electronic and thermal Energies -1825.788804 Eh
Sum of electronic and thermal Enthalpies -1825.787859 Eh
Sum of electronic and thermal Free Energies -1825.860743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0424 -0.2041 1.0259 1.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0510 -133.9015 -148.0925 -5.8490 -0.9631 3.0818

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