GENERAL INFO

Title: 000269074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6FNO3
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: -649.754333646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2020 0.1218 -0.0003 6.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1559 -75.8862 -68.2188 -6.4242 0.0016 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -649.754320084 Eh
Zero-point correction 0.123080 Eh
Thermal correction to Energy 0.133682 Eh
Thermal correction to Enthalpy 0.134627 Eh
Thermal correction to Gibbs Free Energy 0.086225 Eh
Sum of electronic and zero-point Energies -649.631240 Eh
Sum of electronic and thermal Energies -649.620638 Eh
Sum of electronic and thermal Enthalpies -649.619694 Eh
Sum of electronic and thermal Free Energies -649.668095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1958 0.3024 -0.0003 6.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4771 -76.2609 -68.2185 -6.2366 0.0017 0.0000

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