GENERAL INFO

Title: 000244587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7F3N2O5
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: -1283.09487557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0831 2.0029 -5.4779 9.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8240 -126.2404 -129.8929 -13.4774 -15.4211 -0.7573

JOB |

Energies

Energy Value Units
SCF Done: -1283.09494293 Eh
Zero-point correction 0.186594 Eh
Thermal correction to Energy 0.206065 Eh
Thermal correction to Enthalpy 0.207009 Eh
Thermal correction to Gibbs Free Energy 0.135821 Eh
Sum of electronic and zero-point Energies -1282.908349 Eh
Sum of electronic and thermal Energies -1282.888878 Eh
Sum of electronic and thermal Enthalpies -1282.887934 Eh
Sum of electronic and thermal Free Energies -1282.959122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5379 1.2519 -5.0800 9.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3904 -129.7784 -128.8174 -20.4103 6.8004 3.8201

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