GENERAL INFO

Title: 000214150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24FNO
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: -814.711908890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7572 0.0250 3.1667 3.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6030 -109.6966 -107.2234 1.4745 -15.4060 0.4583

JOB |

Energies

Energy Value Units
SCF Done: -814.711875486 Eh
Zero-point correction 0.359582 Eh
Thermal correction to Energy 0.380228 Eh
Thermal correction to Enthalpy 0.381172 Eh
Thermal correction to Gibbs Free Energy 0.309208 Eh
Sum of electronic and zero-point Energies -814.352294 Eh
Sum of electronic and thermal Energies -814.331647 Eh
Sum of electronic and thermal Enthalpies -814.330703 Eh
Sum of electronic and thermal Free Energies -814.402668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7032 -0.3962 -3.1712 3.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6074 -109.4996 -108.1246 -3.9291 -15.3688 0.4537

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