GENERAL INFO

Title: 000269075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8FNO3
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: -689.012236056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3143 1.2927 -0.2918 6.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5743 -84.0399 -74.3880 -4.6155 -0.3546 -0.0109

JOB |

Energies

Energy Value Units
SCF Done: -689.012240021 Eh
Zero-point correction 0.150867 Eh
Thermal correction to Energy 0.162908 Eh
Thermal correction to Enthalpy 0.163852 Eh
Thermal correction to Gibbs Free Energy 0.111782 Eh
Sum of electronic and zero-point Energies -688.861373 Eh
Sum of electronic and thermal Energies -688.849332 Eh
Sum of electronic and thermal Enthalpies -688.848388 Eh
Sum of electronic and thermal Free Energies -688.900458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2632 1.5491 -0.0053 6.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0193 -84.3829 -74.4157 4.2336 0.0082 -0.0177

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