GENERAL INFO

Title: 000207142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 F 1 N 2 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: -934.933603995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0951 4.7157 3.1034 9.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5611 -110.8066 -102.8143 -1.7964 0.7463 2.2094

JOB |

Energies

Energy Value Units
SCF Done: -934.933591920 Eh
Zero-point correction 0.214582 Eh
Thermal correction to Energy 0.230663 Eh
Thermal correction to Enthalpy 0.231608 Eh
Thermal correction to Gibbs Free Energy 0.168492 Eh
Sum of electronic and zero-point Energies -934.719010 Eh
Sum of electronic and thermal Energies -934.702928 Eh
Sum of electronic and thermal Enthalpies -934.701984 Eh
Sum of electronic and thermal Free Energies -934.765100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3425 -4.8445 2.1967 9.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1008 -110.6180 -103.4336 -2.3854 -0.2167 -3.0253

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