GENERAL INFO

Title: 000221990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO4
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: -1280.17178961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6206 5.4157 1.6972 6.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7897 -108.2015 -119.2370 8.8639 4.7470 -0.4944

JOB |

Energies

Energy Value Units
SCF Done: -1280.17176341 Eh
Zero-point correction 0.244467 Eh
Thermal correction to Energy 0.261586 Eh
Thermal correction to Enthalpy 0.262530 Eh
Thermal correction to Gibbs Free Energy 0.196121 Eh
Sum of electronic and zero-point Energies -1279.927296 Eh
Sum of electronic and thermal Energies -1279.910178 Eh
Sum of electronic and thermal Enthalpies -1279.909233 Eh
Sum of electronic and thermal Free Energies -1279.975642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7459 -5.5250 -0.8739 6.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5307 -108.3321 -119.0908 -10.9193 -3.4198 -2.3122

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