GENERAL INFO

Title: 000229051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12Cl2N6
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: -1711.90062879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0739 -4.1155 0.0296 5.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1446 -123.8675 -133.8127 3.9423 0.2812 -0.0622

JOB |

Energies

Energy Value Units
SCF Done: -1711.90057961 Eh
Zero-point correction 0.232780 Eh
Thermal correction to Energy 0.250707 Eh
Thermal correction to Enthalpy 0.251651 Eh
Thermal correction to Gibbs Free Energy 0.185148 Eh
Sum of electronic and zero-point Energies -1711.667800 Eh
Sum of electronic and thermal Energies -1711.649872 Eh
Sum of electronic and thermal Enthalpies -1711.648928 Eh
Sum of electronic and thermal Free Energies -1711.715431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8188 4.3541 0.0022 5.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0826 -122.0850 -133.8177 -5.8887 -0.0132 -0.0118

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