GENERAL INFO

Title: 000263585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl2N2
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: -1530.06073481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9424 -1.0197 -0.0552 3.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3194 -107.0922 -119.1683 -1.7266 0.1454 0.0257

JOB |

Energies

Energy Value Units
SCF Done: -1530.06073691 Eh
Zero-point correction 0.198534 Eh
Thermal correction to Energy 0.213471 Eh
Thermal correction to Enthalpy 0.214415 Eh
Thermal correction to Gibbs Free Energy 0.156919 Eh
Sum of electronic and zero-point Energies -1529.862203 Eh
Sum of electronic and thermal Energies -1529.847266 Eh
Sum of electronic and thermal Enthalpies -1529.846322 Eh
Sum of electronic and thermal Free Energies -1529.903818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9687 0.9407 -0.0560 3.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7777 -107.0775 -119.1681 -2.2549 -0.1866 -0.0166

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