GENERAL INFO

Title: 000256222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4F7NO
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: -1020.75139365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4319 3.5445 -0.4695 5.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8926 -78.3588 -83.9998 8.8727 -0.5736 0.3771

JOB |

Energies

Energy Value Units
SCF Done: -1020.75139668 Eh
Zero-point correction 0.096689 Eh
Thermal correction to Energy 0.111143 Eh
Thermal correction to Enthalpy 0.112087 Eh
Thermal correction to Gibbs Free Energy 0.054261 Eh
Sum of electronic and zero-point Energies -1020.654708 Eh
Sum of electronic and thermal Energies -1020.640254 Eh
Sum of electronic and thermal Enthalpies -1020.639310 Eh
Sum of electronic and thermal Free Energies -1020.697136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5514 -3.3868 -0.4903 5.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1827 -78.9780 -84.0752 8.3590 0.2897 -0.4817

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