GENERAL INFO

Title: 000171054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1393.19064356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4044 -2.9581 -1.2406 5.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1099 -118.8829 -128.4726 -0.2367 5.7960 0.5462

JOB |

Energies

Energy Value Units
SCF Done: -1393.19063286 Eh
Zero-point correction 0.236927 Eh
Thermal correction to Energy 0.256561 Eh
Thermal correction to Enthalpy 0.257506 Eh
Thermal correction to Gibbs Free Energy 0.184187 Eh
Sum of electronic and zero-point Energies -1392.953706 Eh
Sum of electronic and thermal Energies -1392.934071 Eh
Sum of electronic and thermal Enthalpies -1392.933127 Eh
Sum of electronic and thermal Free Energies -1393.006446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4182 -3.1381 0.5624 5.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6165 -118.4657 -128.1246 0.7257 5.5570 1.2346

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