GENERAL INFO

Title: 000080727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 2 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: -1260.20362378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6930 6.8884 -1.4471 7.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2676 -108.9467 -123.8558 10.1783 -2.1453 -0.6625

JOB |

Energies

Energy Value Units
SCF Done: -1260.20361477 Eh
Zero-point correction 0.243249 Eh
Thermal correction to Energy 0.260926 Eh
Thermal correction to Enthalpy 0.261870 Eh
Thermal correction to Gibbs Free Energy 0.196448 Eh
Sum of electronic and zero-point Energies -1259.960366 Eh
Sum of electronic and thermal Energies -1259.942689 Eh
Sum of electronic and thermal Enthalpies -1259.941745 Eh
Sum of electronic and thermal Free Energies -1260.007166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3257 7.1138 0.2176 7.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1634 -105.9545 -123.6360 -9.8666 0.1045 -1.9376

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