GENERAL INFO

Title: 000150945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 F 1 O 4
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: -751.814076291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4936 3.5715 0.5087 3.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6800 -82.4280 -91.9282 -5.7226 -8.3981 -3.5771

JOB |

Energies

Energy Value Units
SCF Done: -751.814036953 Eh
Zero-point correction 0.232493 Eh
Thermal correction to Energy 0.248480 Eh
Thermal correction to Enthalpy 0.249424 Eh
Thermal correction to Gibbs Free Energy 0.186014 Eh
Sum of electronic and zero-point Energies -751.581544 Eh
Sum of electronic and thermal Energies -751.565557 Eh
Sum of electronic and thermal Enthalpies -751.564613 Eh
Sum of electronic and thermal Free Energies -751.628023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6971 -3.3462 1.2550 3.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6321 -81.9714 -93.7236 -2.9341 8.2358 1.8602

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