GENERAL INFO

Title: 000295245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2NO
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: -1589.15758363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5698 1.7687 2.1487 5.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0452 -119.6019 -116.2256 0.1688 4.3537 5.2101

JOB |

Energies

Energy Value Units
SCF Done: -1589.15754834 Eh
Zero-point correction 0.212747 Eh
Thermal correction to Energy 0.228063 Eh
Thermal correction to Enthalpy 0.229007 Eh
Thermal correction to Gibbs Free Energy 0.169242 Eh
Sum of electronic and zero-point Energies -1588.944802 Eh
Sum of electronic and thermal Energies -1588.929485 Eh
Sum of electronic and thermal Enthalpies -1588.928541 Eh
Sum of electronic and thermal Free Energies -1588.988306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7925 2.3775 -0.0314 5.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4505 -113.2004 -123.6094 4.3214 0.0585 0.0867

Report data Creative Commons License
This HTML file Creative Commons License