GENERAL INFO

Title: 000242277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClNO5
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: -1314.86077390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8553 0.2572 -2.1588 5.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0872 -116.8898 -109.6597 -7.0942 13.3619 1.6586

JOB |

Energies

Energy Value Units
SCF Done: -1314.86080966 Eh
Zero-point correction 0.194135 Eh
Thermal correction to Energy 0.212395 Eh
Thermal correction to Enthalpy 0.213339 Eh
Thermal correction to Gibbs Free Energy 0.143604 Eh
Sum of electronic and zero-point Energies -1314.666675 Eh
Sum of electronic and thermal Energies -1314.648414 Eh
Sum of electronic and thermal Enthalpies -1314.647470 Eh
Sum of electronic and thermal Free Energies -1314.717206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1753 -0.3637 -1.1771 5.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4482 -114.5993 -106.8689 -3.2829 13.0075 4.3779

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