GENERAL INFO

Title: 000298156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Cl2N
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: -1475.91134180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4906 2.2564 -1.8288 2.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3215 -108.4062 -102.7664 0.7683 3.6387 3.3291

JOB |

Energies

Energy Value Units
SCF Done: -1475.91133359 Eh
Zero-point correction 0.202677 Eh
Thermal correction to Energy 0.217004 Eh
Thermal correction to Enthalpy 0.217948 Eh
Thermal correction to Gibbs Free Energy 0.160545 Eh
Sum of electronic and zero-point Energies -1475.708657 Eh
Sum of electronic and thermal Energies -1475.694330 Eh
Sum of electronic and thermal Enthalpies -1475.693385 Eh
Sum of electronic and thermal Free Energies -1475.750788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8501 0.0913 -2.8192 2.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3588 -101.1790 -108.1942 4.0419 -0.3392 -1.4997

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