GENERAL INFO

Title: 000114481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 F 11 O 3
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: -1551.66654551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0230 -1.6869 2.0546 3.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0019 -108.9320 -109.4233 -4.5295 7.9801 -6.8170

JOB |

Energies

Energy Value Units
SCF Done: -1551.66649802 Eh
Zero-point correction 0.082860 Eh
Thermal correction to Energy 0.102705 Eh
Thermal correction to Enthalpy 0.103650 Eh
Thermal correction to Gibbs Free Energy 0.031579 Eh
Sum of electronic and zero-point Energies -1551.583638 Eh
Sum of electronic and thermal Energies -1551.563793 Eh
Sum of electronic and thermal Enthalpies -1551.562848 Eh
Sum of electronic and thermal Free Energies -1551.634919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9929 2.3565 -1.2790 3.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2093 -106.5829 -111.3451 -8.8510 2.9624 -6.3489

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