GENERAL INFO

Title: 000246788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4F7N3
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: -1016.93132885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0340 3.0004 -2.4727 5.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1388 -81.2199 -76.6815 7.0898 -1.4066 -0.7373

JOB |

Energies

Energy Value Units
SCF Done: -1016.93136031 Eh
Zero-point correction 0.098620 Eh
Thermal correction to Energy 0.113128 Eh
Thermal correction to Enthalpy 0.114072 Eh
Thermal correction to Gibbs Free Energy 0.057222 Eh
Sum of electronic and zero-point Energies -1016.832741 Eh
Sum of electronic and thermal Energies -1016.818232 Eh
Sum of electronic and thermal Enthalpies -1016.817288 Eh
Sum of electronic and thermal Free Energies -1016.874138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7640 -3.8894 1.4476 5.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6998 -79.2550 -78.0375 -7.6231 -0.7426 -2.4981

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