GENERAL INFO

Title: 000105816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1244.15084750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0354 1.5318 1.3215 2.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1574 -105.7818 -118.8439 21.5941 -1.3839 1.4671

JOB |

Energies

Energy Value Units
SCF Done: -1244.15090813 Eh
Zero-point correction 0.253441 Eh
Thermal correction to Energy 0.271344 Eh
Thermal correction to Enthalpy 0.272288 Eh
Thermal correction to Gibbs Free Energy 0.205797 Eh
Sum of electronic and zero-point Energies -1243.897467 Eh
Sum of electronic and thermal Energies -1243.879564 Eh
Sum of electronic and thermal Enthalpies -1243.878620 Eh
Sum of electronic and thermal Free Energies -1243.945111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0562 1.5607 1.2865 2.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0835 -103.3181 -119.0560 19.6759 -2.4856 1.4431

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