GENERAL INFO

Title: 000053374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 N 1 O 2
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: -1204.92902060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2749 -2.6689 -0.7146 4.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0716 -87.2060 -119.2871 -2.6278 1.1022 -2.1298

JOB |

Energies

Energy Value Units
SCF Done: -1204.92901632 Eh
Zero-point correction 0.225870 Eh
Thermal correction to Energy 0.241512 Eh
Thermal correction to Enthalpy 0.242457 Eh
Thermal correction to Gibbs Free Energy 0.181125 Eh
Sum of electronic and zero-point Energies -1204.703146 Eh
Sum of electronic and thermal Energies -1204.687504 Eh
Sum of electronic and thermal Enthalpies -1204.686560 Eh
Sum of electronic and thermal Free Energies -1204.747892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3868 2.5221 -0.7266 4.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1437 -86.5477 -119.3192 -0.4823 -1.2376 1.7249

Report data Creative Commons License
This HTML file Creative Commons License