GENERAL INFO

Title: 000009472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -758.281511249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2359 0.9203 1.1874 3.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7811 -98.7877 -103.5076 10.4666 -14.9562 -3.2066

JOB |

Energies

Energy Value Units
SCF Done: -758.281520848 Eh
Zero-point correction 0.323651 Eh
Thermal correction to Energy 0.341888 Eh
Thermal correction to Enthalpy 0.342832 Eh
Thermal correction to Gibbs Free Energy 0.273112 Eh
Sum of electronic and zero-point Energies -757.957870 Eh
Sum of electronic and thermal Energies -757.939633 Eh
Sum of electronic and thermal Enthalpies -757.938689 Eh
Sum of electronic and thermal Free Energies -758.008409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2465 -0.2891 -1.4501 3.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3117 -96.6414 -105.2617 -15.5185 9.5961 -0.4176

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