GENERAL INFO

Title: 000041410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 1 N 1 O 3
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: -1396.63287799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0837 1.8743 -4.6713 5.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0758 -135.3139 -129.5963 -3.0571 5.0617 -8.7813

JOB |

Energies

Energy Value Units
SCF Done: -1396.63289449 Eh
Zero-point correction 0.292107 Eh
Thermal correction to Energy 0.312657 Eh
Thermal correction to Enthalpy 0.313602 Eh
Thermal correction to Gibbs Free Energy 0.237958 Eh
Sum of electronic and zero-point Energies -1396.340787 Eh
Sum of electronic and thermal Energies -1396.320237 Eh
Sum of electronic and thermal Enthalpies -1396.319293 Eh
Sum of electronic and thermal Free Energies -1396.394936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1709 2.7048 -3.8053 5.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5583 -132.5452 -135.3036 -6.6028 7.2096 -7.3812

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