GENERAL INFO

Title: 000123084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 F 1 N 1 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: -422.191736587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7319 -3.1511 0.0001 3.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2189 -39.6365 -46.9774 2.8240 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -422.191745103 Eh
Zero-point correction 0.082281 Eh
Thermal correction to Energy 0.088376 Eh
Thermal correction to Enthalpy 0.089320 Eh
Thermal correction to Gibbs Free Energy 0.052022 Eh
Sum of electronic and zero-point Energies -422.109464 Eh
Sum of electronic and thermal Energies -422.103369 Eh
Sum of electronic and thermal Enthalpies -422.102425 Eh
Sum of electronic and thermal Free Energies -422.139723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6777 3.1803 0.0001 3.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1713 -39.5232 -46.9774 3.0657 0.0003 0.0000

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