GENERAL INFO

Title: 000219664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128708
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: -1475.95193104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0935 1.0388 -0.0039 3.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6108 -107.7711 -108.6620 6.9734 0.2116 0.1278

JOB |

Energies

Energy Value Units
SCF Done: -1475.95195488 Eh
Zero-point correction 0.205051 Eh
Thermal correction to Energy 0.218340 Eh
Thermal correction to Enthalpy 0.219284 Eh
Thermal correction to Gibbs Free Energy 0.164519 Eh
Sum of electronic and zero-point Energies -1475.746904 Eh
Sum of electronic and thermal Energies -1475.733615 Eh
Sum of electronic and thermal Enthalpies -1475.732671 Eh
Sum of electronic and thermal Free Energies -1475.787435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1845 0.7116 0.0192 3.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8289 -106.4810 -108.6648 -7.8128 0.1541 -0.1477

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