GENERAL INFO

Title: 000157125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -1239.73794586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6209 -0.9900 -0.5127 5.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3114 -113.3057 -105.5550 14.1512 9.6920 8.3861

JOB |

Energies

Energy Value Units
SCF Done: -1239.73790501 Eh
Zero-point correction 0.191777 Eh
Thermal correction to Energy 0.208436 Eh
Thermal correction to Enthalpy 0.209381 Eh
Thermal correction to Gibbs Free Energy 0.143595 Eh
Sum of electronic and zero-point Energies -1239.546128 Eh
Sum of electronic and thermal Energies -1239.529469 Eh
Sum of electronic and thermal Enthalpies -1239.528524 Eh
Sum of electronic and thermal Free Energies -1239.594310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6757 -0.3183 -0.7193 5.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8419 -104.5159 -107.5257 16.3404 -5.5301 -9.6647

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