GENERAL INFO

Title: 000299857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO4
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: -1394.43770444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.2530 1.8065 1.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7424 -108.6587 -116.2289 -0.0623 -0.0206 7.7682

JOB |

Energies

Energy Value Units
SCF Done: -1394.43776449 Eh
Zero-point correction 0.261685 Eh
Thermal correction to Energy 0.282109 Eh
Thermal correction to Enthalpy 0.283054 Eh
Thermal correction to Gibbs Free Energy 0.211113 Eh
Sum of electronic and zero-point Energies -1394.176080 Eh
Sum of electronic and thermal Energies -1394.155655 Eh
Sum of electronic and thermal Enthalpies -1394.154711 Eh
Sum of electronic and thermal Free Energies -1394.226652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.6466 1.7051 1.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7398 -105.5078 -118.5423 0.0056 0.0054 5.7358

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