GENERAL INFO

Title: 000009856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -489.489657925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6606 1.2704 -1.3420 1.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7795 -61.4619 -60.0665 -4.6206 -8.2057 -1.5649

JOB |

Energies

Energy Value Units
SCF Done: -489.489651205 Eh
Zero-point correction 0.238950 Eh
Thermal correction to Energy 0.252107 Eh
Thermal correction to Enthalpy 0.253052 Eh
Thermal correction to Gibbs Free Energy 0.197656 Eh
Sum of electronic and zero-point Energies -489.250701 Eh
Sum of electronic and thermal Energies -489.237544 Eh
Sum of electronic and thermal Enthalpies -489.236600 Eh
Sum of electronic and thermal Free Energies -489.291995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6702 1.3082 1.3003 1.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6927 -61.3584 -60.2489 4.2829 -8.5856 1.6104

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