GENERAL INFO

Title: 000087411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 1 F 29 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: -3614.56273337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5979 -0.9143 -2.3331 2.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.9454 -258.4112 -256.9227 -2.3796 4.1696 7.8145

JOB |

Energies

Energy Value Units
SCF Done: -3614.56270709 Eh
Zero-point correction 0.177412 Eh
Thermal correction to Energy 0.223294 Eh
Thermal correction to Enthalpy 0.224239 Eh
Thermal correction to Gibbs Free Energy 0.095599 Eh
Sum of electronic and zero-point Energies -3614.385295 Eh
Sum of electronic and thermal Energies -3614.339413 Eh
Sum of electronic and thermal Enthalpies -3614.338469 Eh
Sum of electronic and thermal Free Energies -3614.467108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7802 0.8716 2.2141 2.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.2209 -258.4824 -256.7049 3.6891 -2.3781 7.7545

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