GENERAL INFO

Title: 000287040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5F2NO
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: -522.566222351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1629 3.4454 -0.0104 7.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1171 -47.6957 -53.8445 2.4012 -0.0086 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -522.566215103 Eh
Zero-point correction 0.094801 Eh
Thermal correction to Energy 0.103070 Eh
Thermal correction to Enthalpy 0.104014 Eh
Thermal correction to Gibbs Free Energy 0.061554 Eh
Sum of electronic and zero-point Energies -522.471414 Eh
Sum of electronic and thermal Energies -522.463145 Eh
Sum of electronic and thermal Enthalpies -522.462201 Eh
Sum of electronic and thermal Free Energies -522.504661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9765 3.8086 0.0025 7.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8986 -47.0255 -53.8446 -2.2375 0.0077 0.0069

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