GENERAL INFO

Title: 000029142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 2 N 4
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: -1602.56868562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3431 -1.1218 -0.8275 2.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5067 -113.5709 -116.2216 -2.0153 6.3210 -3.0902

JOB |

Energies

Energy Value Units
SCF Done: -1602.56868834 Eh
Zero-point correction 0.224098 Eh
Thermal correction to Energy 0.241473 Eh
Thermal correction to Enthalpy 0.242417 Eh
Thermal correction to Gibbs Free Energy 0.177417 Eh
Sum of electronic and zero-point Energies -1602.344590 Eh
Sum of electronic and thermal Energies -1602.327215 Eh
Sum of electronic and thermal Enthalpies -1602.326271 Eh
Sum of electronic and thermal Free Energies -1602.391271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2252 -0.7866 -1.3659 2.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2794 -110.8229 -118.3714 -4.2649 3.5077 -0.7410

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