GENERAL INFO

Title: 000254959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16ClNO4
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: -1357.60368918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4536 -0.2768 0.0412 0.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5912 -121.4277 -126.5566 -7.9181 -0.4628 -0.2213

JOB |

Energies

Energy Value Units
SCF Done: -1357.60373628 Eh
Zero-point correction 0.277318 Eh
Thermal correction to Energy 0.297928 Eh
Thermal correction to Enthalpy 0.298872 Eh
Thermal correction to Gibbs Free Energy 0.224330 Eh
Sum of electronic and zero-point Energies -1357.326418 Eh
Sum of electronic and thermal Energies -1357.305808 Eh
Sum of electronic and thermal Enthalpies -1357.304864 Eh
Sum of electronic and thermal Free Energies -1357.379407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4115 -0.3390 0.0056 0.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9981 -118.7897 -126.5550 -11.3290 -0.4657 0.5036

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