GENERAL INFO

Title: 000287208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4FNO2
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: -573.530042427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4056 1.5521 -0.0007 2.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9986 -50.2117 -63.2184 -7.9224 0.0031 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -573.530044210 Eh
Zero-point correction 0.099469 Eh
Thermal correction to Energy 0.107426 Eh
Thermal correction to Enthalpy 0.108371 Eh
Thermal correction to Gibbs Free Energy 0.066551 Eh
Sum of electronic and zero-point Energies -573.430575 Eh
Sum of electronic and thermal Energies -573.422618 Eh
Sum of electronic and thermal Enthalpies -573.421674 Eh
Sum of electronic and thermal Free Energies -573.463493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3946 -1.5690 -0.0007 2.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9539 -50.4136 -63.2183 -8.2497 -0.0030 0.0000

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