GENERAL INFO

Title: 000101497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 F 1 N 2 O 1
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: -438.278751297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6320 1.5943 0.0001 3.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1616 -38.9697 -45.1361 -8.3284 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -438.278755923 Eh
Zero-point correction 0.071326 Eh
Thermal correction to Energy 0.077449 Eh
Thermal correction to Enthalpy 0.078393 Eh
Thermal correction to Gibbs Free Energy 0.040930 Eh
Sum of electronic and zero-point Energies -438.207430 Eh
Sum of electronic and thermal Energies -438.201307 Eh
Sum of electronic and thermal Enthalpies -438.200363 Eh
Sum of electronic and thermal Free Energies -438.237826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8267 1.0439 0.0001 3.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0564 -41.7762 -45.1358 -10.2958 0.0004 0.0002

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