GENERAL INFO

Title: 000265043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2N
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: -1553.23080817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7122 -0.0450 0.2604 0.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9106 -104.2890 -119.9997 -0.9859 3.4706 -5.2658

JOB |

Energies

Energy Value Units
SCF Done: -1553.23079494 Eh
Zero-point correction 0.236401 Eh
Thermal correction to Energy 0.252547 Eh
Thermal correction to Enthalpy 0.253491 Eh
Thermal correction to Gibbs Free Energy 0.192251 Eh
Sum of electronic and zero-point Energies -1552.994394 Eh
Sum of electronic and thermal Energies -1552.978248 Eh
Sum of electronic and thermal Enthalpies -1552.977304 Eh
Sum of electronic and thermal Free Energies -1553.038544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6425 -0.1398 0.3810 0.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1746 -103.6361 -120.2852 3.1706 -0.6408 -3.7699

Report data Creative Commons License
This HTML file Creative Commons License