GENERAL INFO

Title: 000168373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 F 3 N 2 O 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: -1058.04629332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0840 1.1170 -1.2659 5.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4677 -107.8403 -111.8541 -13.4601 1.6914 -7.5232

JOB |

Energies

Energy Value Units
SCF Done: -1058.04630969 Eh
Zero-point correction 0.190860 Eh
Thermal correction to Energy 0.208059 Eh
Thermal correction to Enthalpy 0.209003 Eh
Thermal correction to Gibbs Free Energy 0.143666 Eh
Sum of electronic and zero-point Energies -1057.855450 Eh
Sum of electronic and thermal Energies -1057.838251 Eh
Sum of electronic and thermal Enthalpies -1057.837307 Eh
Sum of electronic and thermal Free Energies -1057.902644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1169 1.2246 -1.0071 5.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1649 -107.3716 -112.2550 -12.7874 1.5437 -7.9837

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