GENERAL INFO

Title: 000275458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Cl2N4
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: -1369.41103551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1386 5.5585 0.0001 5.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1234 -68.3814 -84.9203 5.1888 0.0011 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1369.41103675 Eh
Zero-point correction 0.100349 Eh
Thermal correction to Energy 0.110531 Eh
Thermal correction to Enthalpy 0.111475 Eh
Thermal correction to Gibbs Free Energy 0.063884 Eh
Sum of electronic and zero-point Energies -1369.310688 Eh
Sum of electronic and thermal Energies -1369.300506 Eh
Sum of electronic and thermal Enthalpies -1369.299561 Eh
Sum of electronic and thermal Free Energies -1369.347153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4277 5.5438 0.0001 5.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5313 -67.7978 -84.9204 6.5467 0.0011 -0.0002

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