GENERAL INFO

Title: 000275574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14Cl2N2
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: -1570.41223266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5912 -1.9947 -0.7402 2.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0521 -114.1511 -119.9568 4.9149 0.7282 3.2412

JOB |

Energies

Energy Value Units
SCF Done: -1570.41224867 Eh
Zero-point correction 0.247311 Eh
Thermal correction to Energy 0.264475 Eh
Thermal correction to Enthalpy 0.265419 Eh
Thermal correction to Gibbs Free Energy 0.197212 Eh
Sum of electronic and zero-point Energies -1570.164937 Eh
Sum of electronic and thermal Energies -1570.147774 Eh
Sum of electronic and thermal Enthalpies -1570.146829 Eh
Sum of electronic and thermal Free Energies -1570.215036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4971 2.1512 -0.0409 2.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4005 -111.5670 -121.3211 3.4290 0.6512 -0.7210

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