GENERAL INFO

Title: 000273287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: CH2FNO2
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: -343.881335961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0575 1.0363 2.1634 3.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1811 -27.6992 -27.5630 2.9898 2.5718 -2.6068

JOB |

Energies

Energy Value Units
SCF Done: -343.881344634 Eh
Zero-point correction 0.040152 Eh
Thermal correction to Energy 0.045076 Eh
Thermal correction to Enthalpy 0.046020 Eh
Thermal correction to Gibbs Free Energy 0.011491 Eh
Sum of electronic and zero-point Energies -343.841193 Eh
Sum of electronic and thermal Energies -343.836269 Eh
Sum of electronic and thermal Enthalpies -343.835325 Eh
Sum of electronic and thermal Free Energies -343.869853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5136 -2.7743 0.0042 3.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1775 -28.4480 -25.0891 2.7999 -0.0027 -0.0032

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