GENERAL INFO

Title: 000180819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 F 1 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: -722.604966931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9495 -0.1081 -0.9383 4.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6765 -96.6370 -100.4626 -3.0367 -3.0201 -0.9844

JOB |

Energies

Energy Value Units
SCF Done: -722.604952152 Eh
Zero-point correction 0.359549 Eh
Thermal correction to Energy 0.379835 Eh
Thermal correction to Enthalpy 0.380779 Eh
Thermal correction to Gibbs Free Energy 0.304937 Eh
Sum of electronic and zero-point Energies -722.245403 Eh
Sum of electronic and thermal Energies -722.225117 Eh
Sum of electronic and thermal Enthalpies -722.224173 Eh
Sum of electronic and thermal Free Energies -722.300015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9409 0.3138 -0.9286 4.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3985 -97.0772 -100.2291 -4.5204 2.6685 1.3814

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