GENERAL INFO

Title: 000237416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO4
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: -1242.18191362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4935 4.7886 2.8815 5.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7209 -101.9589 -104.6546 3.6495 -5.9213 -7.3191

JOB |

Energies

Energy Value Units
SCF Done: -1242.18193698 Eh
Zero-point correction 0.236744 Eh
Thermal correction to Energy 0.255541 Eh
Thermal correction to Enthalpy 0.256485 Eh
Thermal correction to Gibbs Free Energy 0.188465 Eh
Sum of electronic and zero-point Energies -1241.945193 Eh
Sum of electronic and thermal Energies -1241.926396 Eh
Sum of electronic and thermal Enthalpies -1241.925452 Eh
Sum of electronic and thermal Free Energies -1241.993472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9089 4.0110 4.0682 5.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1659 -95.4926 -108.4449 6.2677 -3.6770 -5.5214

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