GENERAL INFO

Title: 000037138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 6 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: -1438.99791913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1555 2.7111 0.2134 8.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7301 -138.1924 -137.6110 1.6046 11.9726 -7.0318

JOB |

Energies

Energy Value Units
SCF Done: -1438.99790872 Eh
Zero-point correction 0.239334 Eh
Thermal correction to Energy 0.264440 Eh
Thermal correction to Enthalpy 0.265384 Eh
Thermal correction to Gibbs Free Energy 0.180461 Eh
Sum of electronic and zero-point Energies -1438.758575 Eh
Sum of electronic and thermal Energies -1438.733469 Eh
Sum of electronic and thermal Enthalpies -1438.732525 Eh
Sum of electronic and thermal Free Energies -1438.817447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9191 3.3315 -0.3108 8.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9011 -140.0096 -136.0475 3.8368 11.4299 -6.0237

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