GENERAL INFO

Title: 000007543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1531.23613095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -3.3678 -2.0644 3.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6537 -110.1331 -108.9713 -0.0058 0.0190 4.3382

JOB |

Energies

Energy Value Units
SCF Done: -1531.23612085 Eh
Zero-point correction 0.219459 Eh
Thermal correction to Energy 0.234744 Eh
Thermal correction to Enthalpy 0.235688 Eh
Thermal correction to Gibbs Free Energy 0.175948 Eh
Sum of electronic and zero-point Energies -1531.016662 Eh
Sum of electronic and thermal Energies -1531.001377 Eh
Sum of electronic and thermal Enthalpies -1531.000433 Eh
Sum of electronic and thermal Free Energies -1531.060173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -3.3192 -2.1417 3.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6543 -108.0353 -108.9396 -0.0104 0.0212 4.9180

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