GENERAL INFO

Title: 000116545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 2 N 1 O 3
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: -1739.43755693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1270 0.9781 -1.2712 1.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0287 -123.9206 -131.3172 12.8162 -5.1266 2.3966

JOB |

Energies

Energy Value Units
SCF Done: -1739.43749940 Eh
Zero-point correction 0.220116 Eh
Thermal correction to Energy 0.238579 Eh
Thermal correction to Enthalpy 0.239523 Eh
Thermal correction to Gibbs Free Energy 0.171764 Eh
Sum of electronic and zero-point Energies -1739.217383 Eh
Sum of electronic and thermal Energies -1739.198921 Eh
Sum of electronic and thermal Enthalpies -1739.197976 Eh
Sum of electronic and thermal Free Energies -1739.265735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1908 -1.3276 -0.8884 1.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4556 -125.4789 -129.1141 13.9965 1.9343 -3.3585

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