GENERAL INFO

Title: 000070841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 1 N 1 O 4
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: -1241.05437207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0957 2.5985 0.9602 2.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3230 -101.0820 -107.2847 -7.1777 4.3258 1.0334

JOB |

Energies

Energy Value Units
SCF Done: -1241.05434359 Eh
Zero-point correction 0.216141 Eh
Thermal correction to Energy 0.233301 Eh
Thermal correction to Enthalpy 0.234245 Eh
Thermal correction to Gibbs Free Energy 0.166473 Eh
Sum of electronic and zero-point Energies -1240.838203 Eh
Sum of electronic and thermal Energies -1240.821042 Eh
Sum of electronic and thermal Enthalpies -1240.820098 Eh
Sum of electronic and thermal Free Energies -1240.887870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6342 -2.6876 0.2423 2.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8756 -97.7093 -108.5298 -4.4793 -5.4272 0.6626

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