GENERAL INFO

Title: 000009746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 F 1 N 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: -347.097313426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5928 2.1690 0.0000 4.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7166 -36.6335 -41.6305 2.9418 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.097305693 Eh
Zero-point correction 0.078628 Eh
Thermal correction to Energy 0.083794 Eh
Thermal correction to Enthalpy 0.084738 Eh
Thermal correction to Gibbs Free Energy 0.049701 Eh
Sum of electronic and zero-point Energies -347.018678 Eh
Sum of electronic and thermal Energies -347.013512 Eh
Sum of electronic and thermal Enthalpies -347.012568 Eh
Sum of electronic and thermal Free Energies -347.047605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5462 2.2444 0.0000 4.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2653 -36.8301 -41.6305 2.9572 0.0000 0.0000

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