GENERAL INFO

Title: 000173611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 F 4 O 2
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: -782.445212770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0104 1.2310 -1.0897 2.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8193 -69.0149 -66.6315 2.3278 8.5125 -5.0498

JOB |

Energies

Energy Value Units
SCF Done: -782.445206037 Eh
Zero-point correction 0.138684 Eh
Thermal correction to Energy 0.151633 Eh
Thermal correction to Enthalpy 0.152577 Eh
Thermal correction to Gibbs Free Energy 0.099262 Eh
Sum of electronic and zero-point Energies -782.306522 Eh
Sum of electronic and thermal Energies -782.293573 Eh
Sum of electronic and thermal Enthalpies -782.292629 Eh
Sum of electronic and thermal Free Energies -782.345944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0046 1.2116 1.1216 2.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5046 -69.1541 -66.7832 -2.3285 8.5251 5.0890

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