GENERAL INFO

Title: 000028191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -974.024373341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8184 -0.5958 -1.1673 2.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8057 -119.0888 -121.2925 -4.6637 11.3323 -1.4621

JOB |

Energies

Energy Value Units
SCF Done: -974.024368804 Eh
Zero-point correction 0.382473 Eh
Thermal correction to Energy 0.401313 Eh
Thermal correction to Enthalpy 0.402257 Eh
Thermal correction to Gibbs Free Energy 0.336341 Eh
Sum of electronic and zero-point Energies -973.641896 Eh
Sum of electronic and thermal Energies -973.623056 Eh
Sum of electronic and thermal Enthalpies -973.622112 Eh
Sum of electronic and thermal Free Energies -973.688028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8111 0.5909 1.1809 2.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0963 -119.0187 -121.4659 4.6192 -11.7957 -1.4164

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