GENERAL INFO

Title: 000241116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl2N4O
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: -1791.78433080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.3839 -0.0134 2.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6563 -136.5808 -147.6770 -0.0010 -0.0145 0.0898

JOB |

Energies

Energy Value Units
SCF Done: -1791.78433086 Eh
Zero-point correction 0.242522 Eh
Thermal correction to Energy 0.261913 Eh
Thermal correction to Enthalpy 0.262857 Eh
Thermal correction to Gibbs Free Energy 0.192176 Eh
Sum of electronic and zero-point Energies -1791.541808 Eh
Sum of electronic and thermal Energies -1791.522418 Eh
Sum of electronic and thermal Enthalpies -1791.521474 Eh
Sum of electronic and thermal Free Energies -1791.592155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.3839 0.0041 2.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6562 -138.1241 -147.6777 0.0000 0.0168 -0.0087

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