GENERAL INFO

Title: 000125784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 F 1 N 3
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: -498.111237256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4287 -0.3188 0.8660 3.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4510 -53.2948 -59.2183 -8.4088 -4.9811 0.5465

JOB |

Energies

Energy Value Units
SCF Done: -498.111256446 Eh
Zero-point correction 0.163073 Eh
Thermal correction to Energy 0.172829 Eh
Thermal correction to Enthalpy 0.173774 Eh
Thermal correction to Gibbs Free Energy 0.127720 Eh
Sum of electronic and zero-point Energies -497.948184 Eh
Sum of electronic and thermal Energies -497.938427 Eh
Sum of electronic and thermal Enthalpies -497.937483 Eh
Sum of electronic and thermal Free Energies -497.983536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4772 -0.0334 -0.7182 3.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5745 -53.3323 -58.6868 9.2437 -0.6011 1.3304

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