GENERAL INFO

Title: 000298783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl2N4O2
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: -1904.91704737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 0.7333 -1.0209 1.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6913 -156.4956 -154.7640 0.0165 -0.0092 -0.0414

JOB |

Energies

Energy Value Units
SCF Done: -1904.91703940 Eh
Zero-point correction 0.249694 Eh
Thermal correction to Energy 0.272090 Eh
Thermal correction to Enthalpy 0.273034 Eh
Thermal correction to Gibbs Free Energy 0.194076 Eh
Sum of electronic and zero-point Energies -1904.667345 Eh
Sum of electronic and thermal Energies -1904.644950 Eh
Sum of electronic and thermal Enthalpies -1904.644005 Eh
Sum of electronic and thermal Free Energies -1904.722963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 -0.6205 1.0933 1.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6875 -156.2690 -155.2198 -0.0038 0.0275 0.0789

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