GENERAL INFO

Title: 000136245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 F 3 N 2 O 4
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: -941.787045477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1913 1.4218 1.9526 6.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8802 -85.0339 -89.0149 4.4850 17.4922 -2.0805

JOB |

Energies

Energy Value Units
SCF Done: -941.787047248 Eh
Zero-point correction 0.144081 Eh
Thermal correction to Energy 0.159602 Eh
Thermal correction to Enthalpy 0.160546 Eh
Thermal correction to Gibbs Free Energy 0.096550 Eh
Sum of electronic and zero-point Energies -941.642966 Eh
Sum of electronic and thermal Energies -941.627445 Eh
Sum of electronic and thermal Enthalpies -941.626501 Eh
Sum of electronic and thermal Free Energies -941.690498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3008 2.1127 0.0356 6.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2252 -91.0780 -83.7578 -19.1358 -0.1365 -0.0410

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