GENERAL INFO

Title: 000036951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 6 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: -1098.48700337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3608 -0.4485 1.1506 4.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6594 -102.7946 -96.8039 -7.8374 6.6778 -1.9690

JOB |

Energies

Energy Value Units
SCF Done: -1098.48697605 Eh
Zero-point correction 0.203739 Eh
Thermal correction to Energy 0.222701 Eh
Thermal correction to Enthalpy 0.223645 Eh
Thermal correction to Gibbs Free Energy 0.155728 Eh
Sum of electronic and zero-point Energies -1098.283237 Eh
Sum of electronic and thermal Energies -1098.264275 Eh
Sum of electronic and thermal Enthalpies -1098.263331 Eh
Sum of electronic and thermal Free Energies -1098.331248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3418 -0.0471 1.2991 4.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9223 -103.3304 -96.4942 -5.1564 8.7849 0.1883

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