GENERAL INFO

Title: 000283353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7F6N3
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: -1147.26619122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6997 2.3435 0.5095 4.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1299 -108.7154 -110.2504 4.6546 0.1736 -0.5443

JOB |

Energies

Energy Value Units
SCF Done: -1147.26617812 Eh
Zero-point correction 0.163360 Eh
Thermal correction to Energy 0.180021 Eh
Thermal correction to Enthalpy 0.180965 Eh
Thermal correction to Gibbs Free Energy 0.116381 Eh
Sum of electronic and zero-point Energies -1147.102818 Eh
Sum of electronic and thermal Energies -1147.086157 Eh
Sum of electronic and thermal Enthalpies -1147.085213 Eh
Sum of electronic and thermal Free Energies -1147.149797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9255 1.4141 -1.4243 4.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3271 -109.6958 -108.2204 3.2650 -3.3003 -1.1234

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