GENERAL INFO

Title: 000058033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 F 6 N 1 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: -1263.42157599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2307 1.3008 1.0176 4.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0891 -102.9194 -124.4028 15.3097 2.7027 -5.7721

JOB |

Energies

Energy Value Units
SCF Done: -1263.42155900 Eh
Zero-point correction 0.165282 Eh
Thermal correction to Energy 0.184477 Eh
Thermal correction to Enthalpy 0.185422 Eh
Thermal correction to Gibbs Free Energy 0.117392 Eh
Sum of electronic and zero-point Energies -1263.256277 Eh
Sum of electronic and thermal Energies -1263.237082 Eh
Sum of electronic and thermal Enthalpies -1263.236137 Eh
Sum of electronic and thermal Free Energies -1263.304167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1277 -1.2926 -1.3831 4.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2025 -99.7830 -125.5732 -15.2392 -6.9261 -0.0400

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