GENERAL INFO

Title: 000072257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 2 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: -997.231291011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4906 0.4578 1.9249 2.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4035 -105.8666 -109.8701 5.4830 0.5695 1.2765

JOB |

Energies

Energy Value Units
SCF Done: -997.231310347 Eh
Zero-point correction 0.222007 Eh
Thermal correction to Energy 0.239116 Eh
Thermal correction to Enthalpy 0.240060 Eh
Thermal correction to Gibbs Free Energy 0.176174 Eh
Sum of electronic and zero-point Energies -997.009303 Eh
Sum of electronic and thermal Energies -996.992194 Eh
Sum of electronic and thermal Enthalpies -996.991250 Eh
Sum of electronic and thermal Free Energies -997.055136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4842 0.4311 -1.9363 2.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3138 -107.4973 -107.2448 -2.5671 -2.4428 3.0269

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