GENERAL INFO

Title: 000294152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8F6O5
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: -1397.65216759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6482 -1.0408 0.4765 6.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9307 -142.3704 -127.5985 -10.5471 -9.1163 1.7268

JOB |

Energies

Energy Value Units
SCF Done: -1397.65213974 Eh
Zero-point correction 0.182802 Eh
Thermal correction to Energy 0.204228 Eh
Thermal correction to Enthalpy 0.205172 Eh
Thermal correction to Gibbs Free Energy 0.129942 Eh
Sum of electronic and zero-point Energies -1397.469337 Eh
Sum of electronic and thermal Energies -1397.447912 Eh
Sum of electronic and thermal Enthalpies -1397.446968 Eh
Sum of electronic and thermal Free Energies -1397.522197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5320 1.6440 0.3718 6.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9028 -141.0821 -124.9487 11.1481 12.6092 1.7926

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