GENERAL INFO

Title: 000279006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11Cl2NO3
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: -1891.64387045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0244 -0.6225 -0.7741 6.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7308 -145.6911 -167.6579 -8.1076 -13.8399 3.8045

JOB |

Energies

Energy Value Units
SCF Done: -1891.64382553 Eh
Zero-point correction 0.242025 Eh
Thermal correction to Energy 0.263097 Eh
Thermal correction to Enthalpy 0.264042 Eh
Thermal correction to Gibbs Free Energy 0.189789 Eh
Sum of electronic and zero-point Energies -1891.401800 Eh
Sum of electronic and thermal Energies -1891.380728 Eh
Sum of electronic and thermal Enthalpies -1891.379784 Eh
Sum of electronic and thermal Free Energies -1891.454037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0023 -0.5774 -0.9637 6.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3974 -162.5533 -151.7327 2.6298 -14.6714 12.2480

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