GENERAL INFO

Title: 000202258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 F 3 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: -848.669726860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4354 0.2786 2.3687 3.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9312 -83.0808 -87.6122 15.4754 -15.3778 -10.0042

JOB |

Energies

Energy Value Units
SCF Done: -848.669675511 Eh
Zero-point correction 0.168564 Eh
Thermal correction to Energy 0.181710 Eh
Thermal correction to Enthalpy 0.182654 Eh
Thermal correction to Gibbs Free Energy 0.128592 Eh
Sum of electronic and zero-point Energies -848.501111 Eh
Sum of electronic and thermal Energies -848.487966 Eh
Sum of electronic and thermal Enthalpies -848.487021 Eh
Sum of electronic and thermal Free Energies -848.541083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2430 -1.1626 -2.2880 3.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6155 -73.1166 -95.5656 -19.1705 -3.9596 3.3455

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