GENERAL INFO

Title: 000019015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 2 N 2
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: -1259.95256845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0006 4.2193 4.2193

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9581 -71.6153 -66.5515 3.6394 -0.0050 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1259.95254452 Eh
Zero-point correction 0.086036 Eh
Thermal correction to Energy 0.096056 Eh
Thermal correction to Enthalpy 0.097000 Eh
Thermal correction to Gibbs Free Energy 0.049792 Eh
Sum of electronic and zero-point Energies -1259.866508 Eh
Sum of electronic and thermal Energies -1259.856489 Eh
Sum of electronic and thermal Enthalpies -1259.855544 Eh
Sum of electronic and thermal Free Energies -1259.902752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0009 4.2196 4.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6577 -78.9157 -65.1596 9.6875 0.0005 -0.0005

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