GENERAL INFO

Title: 000009519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 F 2 O 1
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: -548.200351487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3997 1.7068 -1.0139 3.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7053 -62.0329 -56.8651 -19.0425 -6.1654 -1.6242

JOB |

Energies

Energy Value Units
SCF Done: -548.200353234 Eh
Zero-point correction 0.179523 Eh
Thermal correction to Energy 0.191511 Eh
Thermal correction to Enthalpy 0.192456 Eh
Thermal correction to Gibbs Free Energy 0.138426 Eh
Sum of electronic and zero-point Energies -548.020830 Eh
Sum of electronic and thermal Energies -548.008842 Eh
Sum of electronic and thermal Enthalpies -548.007898 Eh
Sum of electronic and thermal Free Energies -548.061927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3876 -1.5115 1.3098 3.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2439 -62.2276 -56.6225 19.7800 2.4261 -0.2291

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