GENERAL INFO

Title: 000237139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11Cl2NO
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: -1703.31985076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2465 1.4214 -0.5044 2.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2024 -143.5539 -140.2811 0.6124 2.7836 -0.9022

JOB |

Energies

Energy Value Units
SCF Done: -1703.31983940 Eh
Zero-point correction 0.229105 Eh
Thermal correction to Energy 0.247348 Eh
Thermal correction to Enthalpy 0.248292 Eh
Thermal correction to Gibbs Free Energy 0.180204 Eh
Sum of electronic and zero-point Energies -1703.090734 Eh
Sum of electronic and thermal Energies -1703.072491 Eh
Sum of electronic and thermal Enthalpies -1703.071547 Eh
Sum of electronic and thermal Free Energies -1703.139636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1046 -1.7001 -0.0537 2.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7475 -142.4275 -140.8799 2.7994 -3.0746 1.5650

Report data Creative Commons License
This HTML file Creative Commons License