GENERAL INFO

Title: 000012805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -574.234640198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5757 0.3409 -0.1408 3.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9261 -68.3681 -72.6944 -1.2829 3.8618 -4.1454

JOB |

Energies

Energy Value Units
SCF Done: -574.234613817 Eh
Zero-point correction 0.172649 Eh
Thermal correction to Energy 0.184310 Eh
Thermal correction to Enthalpy 0.185254 Eh
Thermal correction to Gibbs Free Energy 0.134230 Eh
Sum of electronic and zero-point Energies -574.061965 Eh
Sum of electronic and thermal Energies -574.050304 Eh
Sum of electronic and thermal Enthalpies -574.049359 Eh
Sum of electronic and thermal Free Energies -574.100383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5946 -0.0075 -0.0319 3.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4388 -65.0848 -75.2271 -5.1735 -0.7219 -0.9104

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