GENERAL INFO

Title: 000009531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -744.466738201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7898 5.8738 -0.6507 6.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4826 -96.8320 -89.2187 -2.6940 8.6720 -0.1537

JOB |

Energies

Energy Value Units
SCF Done: -744.466736259 Eh
Zero-point correction 0.319642 Eh
Thermal correction to Energy 0.338621 Eh
Thermal correction to Enthalpy 0.339566 Eh
Thermal correction to Gibbs Free Energy 0.267537 Eh
Sum of electronic and zero-point Energies -744.147094 Eh
Sum of electronic and thermal Energies -744.128115 Eh
Sum of electronic and thermal Enthalpies -744.127171 Eh
Sum of electronic and thermal Free Energies -744.199199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7756 -5.8609 -0.7910 6.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4187 -96.8433 -89.2920 -2.3739 -8.9157 -0.0096

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