GENERAL INFO

Title: 000009611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 F 1 O 2
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: -720.465571547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0117 -0.0728 -1.2859 1.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0287 -100.8591 -91.3061 20.4961 12.1536 -2.2851

JOB |

Energies

Energy Value Units
SCF Done: -720.465483227 Eh
Zero-point correction 0.331183 Eh
Thermal correction to Energy 0.349644 Eh
Thermal correction to Enthalpy 0.350588 Eh
Thermal correction to Gibbs Free Energy 0.280488 Eh
Sum of electronic and zero-point Energies -720.134300 Eh
Sum of electronic and thermal Energies -720.115839 Eh
Sum of electronic and thermal Enthalpies -720.114895 Eh
Sum of electronic and thermal Free Energies -720.184995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0247 0.3224 1.2362 1.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1138 -101.3126 -90.7138 -22.4624 -7.9056 -0.0232

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