GENERAL INFO

Title: 000283019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4F4N2O4
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: -1115.70653522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.9402 0.0010 3.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1194 -113.7260 -98.8991 -0.0023 3.6598 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1115.70653573 Eh
Zero-point correction 0.122936 Eh
Thermal correction to Energy 0.139974 Eh
Thermal correction to Enthalpy 0.140918 Eh
Thermal correction to Gibbs Free Energy 0.076647 Eh
Sum of electronic and zero-point Energies -1115.583600 Eh
Sum of electronic and thermal Energies -1115.566562 Eh
Sum of electronic and thermal Enthalpies -1115.565618 Eh
Sum of electronic and thermal Free Energies -1115.629889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.9402 -0.0010 3.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1607 -110.3363 -98.8578 0.0023 -3.5784 -0.0016

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