GENERAL INFO

Title: 000259910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Cl2NO
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: -1627.23503293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8558 2.5402 0.0020 3.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2548 -121.0243 -127.3100 5.9086 0.0049 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1627.23505466 Eh
Zero-point correction 0.218857 Eh
Thermal correction to Energy 0.234722 Eh
Thermal correction to Enthalpy 0.235666 Eh
Thermal correction to Gibbs Free Energy 0.174493 Eh
Sum of electronic and zero-point Energies -1627.016198 Eh
Sum of electronic and thermal Energies -1627.000333 Eh
Sum of electronic and thermal Enthalpies -1626.999389 Eh
Sum of electronic and thermal Free Energies -1627.060561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0371 -2.3197 0.0001 3.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8341 -120.4331 -127.3096 -6.2040 -0.0004 0.0002

Report data Creative Commons License
This HTML file Creative Commons License