GENERAL INFO

Title: 000124294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 F 1 N 2 O 5
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: -1393.29878765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8312 1.6509 2.6040 9.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5232 -116.5736 -116.0680 -6.1685 6.6625 -3.4440

JOB |

Energies

Energy Value Units
SCF Done: -1393.29878304 Eh
Zero-point correction 0.195864 Eh
Thermal correction to Energy 0.213424 Eh
Thermal correction to Enthalpy 0.214368 Eh
Thermal correction to Gibbs Free Energy 0.148425 Eh
Sum of electronic and zero-point Energies -1393.102919 Eh
Sum of electronic and thermal Energies -1393.085359 Eh
Sum of electronic and thermal Enthalpies -1393.084415 Eh
Sum of electronic and thermal Free Energies -1393.150358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9917 -1.2826 -2.2365 9.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2980 -115.9560 -115.2955 4.8621 -7.4040 -3.1905

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