GENERAL INFO

Title: 000286287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12F3NO6
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: -1116.44346648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9735 -0.8323 0.7678 7.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3783 -106.3914 -105.2242 11.6259 -3.0724 -3.1879

JOB |

Energies

Energy Value Units
SCF Done: -1116.44342014 Eh
Zero-point correction 0.216230 Eh
Thermal correction to Energy 0.234492 Eh
Thermal correction to Enthalpy 0.235436 Eh
Thermal correction to Gibbs Free Energy 0.168769 Eh
Sum of electronic and zero-point Energies -1116.227191 Eh
Sum of electronic and thermal Energies -1116.208928 Eh
Sum of electronic and thermal Enthalpies -1116.207984 Eh
Sum of electronic and thermal Free Energies -1116.274652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9661 1.0547 0.5107 7.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6486 -102.5247 -108.4518 -9.6557 -8.1125 1.0540

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