GENERAL INFO

Title: 000298182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H3F8NO4
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: -1687.86414471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 1.1597 0.0003 1.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2349 -148.9085 -149.5161 0.0000 -0.1607 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1687.86414978 Eh
Zero-point correction 0.154544 Eh
Thermal correction to Energy 0.178776 Eh
Thermal correction to Enthalpy 0.179720 Eh
Thermal correction to Gibbs Free Energy 0.099195 Eh
Sum of electronic and zero-point Energies -1687.709606 Eh
Sum of electronic and thermal Energies -1687.685374 Eh
Sum of electronic and thermal Enthalpies -1687.684429 Eh
Sum of electronic and thermal Free Energies -1687.764955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -1.1597 -0.0003 1.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2120 -148.8848 -149.5383 -0.0007 0.5506 -0.0006

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