GENERAL INFO

Title: 000173715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 2 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: -1814.54562190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6390 -1.9097 1.0083 2.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7367 -139.9545 -128.4469 -9.9447 8.8489 2.8221

JOB |

Energies

Energy Value Units
SCF Done: -1814.54557191 Eh
Zero-point correction 0.222416 Eh
Thermal correction to Energy 0.242307 Eh
Thermal correction to Enthalpy 0.243251 Eh
Thermal correction to Gibbs Free Energy 0.169356 Eh
Sum of electronic and zero-point Energies -1814.323156 Eh
Sum of electronic and thermal Energies -1814.303265 Eh
Sum of electronic and thermal Enthalpies -1814.302321 Eh
Sum of electronic and thermal Free Energies -1814.376216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5930 -0.4390 -2.1486 2.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6667 -130.4435 -137.3341 -0.0877 14.8332 -5.4009

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