GENERAL INFO

Title: 000094808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -1357.60589881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7470 -0.1144 0.0439 1.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4637 -120.4044 -126.3243 -13.9722 -0.2788 -0.3045

JOB |

Energies

Energy Value Units
SCF Done: -1357.60594605 Eh
Zero-point correction 0.276732 Eh
Thermal correction to Energy 0.297645 Eh
Thermal correction to Enthalpy 0.298589 Eh
Thermal correction to Gibbs Free Energy 0.222151 Eh
Sum of electronic and zero-point Energies -1357.329214 Eh
Sum of electronic and thermal Energies -1357.308301 Eh
Sum of electronic and thermal Enthalpies -1357.307357 Eh
Sum of electronic and thermal Free Energies -1357.383795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7510 0.0136 0.0064 1.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9509 -118.2790 -126.3632 -14.4033 -0.5119 -0.3252

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