GENERAL INFO

Title: 000294106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7F6NO3
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: -1377.48727262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7423 7.4231 -0.4237 7.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3572 -127.0005 -130.6899 -11.5679 3.1286 1.4194

JOB |

Energies

Energy Value Units
SCF Done: -1377.48727713 Eh
Zero-point correction 0.183581 Eh
Thermal correction to Energy 0.203530 Eh
Thermal correction to Enthalpy 0.204474 Eh
Thermal correction to Gibbs Free Energy 0.133168 Eh
Sum of electronic and zero-point Energies -1377.303696 Eh
Sum of electronic and thermal Energies -1377.283748 Eh
Sum of electronic and thermal Enthalpies -1377.282803 Eh
Sum of electronic and thermal Free Energies -1377.354109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5512 7.4309 0.5575 7.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7817 -126.1021 -130.7581 11.5423 3.3369 -1.4660

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