GENERAL INFO

Title: 000141380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 2 N 1 O 1
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: -1589.15141075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6875 1.0204 -0.9311 4.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7304 -115.7533 -124.0233 -4.2694 10.6400 4.0047

JOB |

Energies

Energy Value Units
SCF Done: -1589.15144464 Eh
Zero-point correction 0.213370 Eh
Thermal correction to Energy 0.229454 Eh
Thermal correction to Enthalpy 0.230398 Eh
Thermal correction to Gibbs Free Energy 0.166336 Eh
Sum of electronic and zero-point Energies -1588.938074 Eh
Sum of electronic and thermal Energies -1588.921991 Eh
Sum of electronic and thermal Enthalpies -1588.921047 Eh
Sum of electronic and thermal Free Energies -1588.985109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4992 -1.9048 -0.1007 4.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1838 -123.3063 -114.0795 -11.5834 -0.1045 0.2333

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