GENERAL INFO

Title: 000270173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10Cl3NO
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: -2162.68269255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2659 1.2570 1.1644 2.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6332 -146.7089 -152.0184 1.5815 2.2460 4.0235

JOB |

Energies

Energy Value Units
SCF Done: -2162.68264566 Eh
Zero-point correction 0.219261 Eh
Thermal correction to Energy 0.238631 Eh
Thermal correction to Enthalpy 0.239575 Eh
Thermal correction to Gibbs Free Energy 0.168876 Eh
Sum of electronic and zero-point Energies -2162.463384 Eh
Sum of electronic and thermal Energies -2162.444014 Eh
Sum of electronic and thermal Enthalpies -2162.443070 Eh
Sum of electronic and thermal Free Energies -2162.513769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3288 0.9928 1.2905 2.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1137 -148.2534 -150.5978 1.8820 2.3092 4.9384

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