GENERAL INFO

Title: 000275444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO4
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: -1240.95221606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6866 -2.2856 0.8027 2.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4110 -97.2775 -108.3505 17.5625 1.2139 3.2230

JOB |

Energies

Energy Value Units
SCF Done: -1240.95223331 Eh
Zero-point correction 0.213599 Eh
Thermal correction to Energy 0.231049 Eh
Thermal correction to Enthalpy 0.231993 Eh
Thermal correction to Gibbs Free Energy 0.165136 Eh
Sum of electronic and zero-point Energies -1240.738634 Eh
Sum of electronic and thermal Energies -1240.721185 Eh
Sum of electronic and thermal Enthalpies -1240.720240 Eh
Sum of electronic and thermal Free Energies -1240.787097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3159 -1.7705 -0.4662 2.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1209 -107.3423 -107.1466 -8.8872 2.3698 -2.1205

Report data Creative Commons License
This HTML file Creative Commons License