GENERAL INFO

Title: 000184527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 N 1 O 5
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: -1390.97990002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5813 -3.4964 4.1979 5.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2353 -133.7175 -126.0359 1.5416 16.3177 2.1404

JOB |

Energies

Energy Value Units
SCF Done: -1390.97985357 Eh
Zero-point correction 0.207599 Eh
Thermal correction to Energy 0.225661 Eh
Thermal correction to Enthalpy 0.226605 Eh
Thermal correction to Gibbs Free Energy 0.158964 Eh
Sum of electronic and zero-point Energies -1390.772255 Eh
Sum of electronic and thermal Energies -1390.754193 Eh
Sum of electronic and thermal Enthalpies -1390.753249 Eh
Sum of electronic and thermal Free Energies -1390.820890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0094 -2.7289 -4.8868 5.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8038 -134.1162 -127.3682 0.1509 17.4860 -1.8764

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