GENERAL INFO

Title: 000243309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8F3NO3
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: -1078.82080059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4091 -5.0448 -0.0917 6.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9344 -115.0076 -112.1275 3.0151 7.8500 1.7371

JOB |

Energies

Energy Value Units
SCF Done: -1078.82081394 Eh
Zero-point correction 0.186011 Eh
Thermal correction to Energy 0.202806 Eh
Thermal correction to Enthalpy 0.203750 Eh
Thermal correction to Gibbs Free Energy 0.137722 Eh
Sum of electronic and zero-point Energies -1078.634803 Eh
Sum of electronic and thermal Energies -1078.618008 Eh
Sum of electronic and thermal Enthalpies -1078.617064 Eh
Sum of electronic and thermal Free Energies -1078.683092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1732 5.2033 -0.6335 6.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1586 -114.3256 -112.2591 0.5725 -8.8975 -1.6281

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